1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine

C47H109N11O — CID 142218265

IUPAC1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine
SMILESCCC(O)CNCC(CC(CN)CC(C)CC(CC)CN)CC(CN)CC(CC)CN.CCCC(CN)CC(CN)CC(CN)CC(CN)CC(CN)CC(CC)CN
InChIInChI=1S/C25H57N5O.C22H52N6/c1-5-20(13-26)8-19(4)9-22(15-28)11-24(17-30-18-25(31)7-3)12-23(16-29)10-21(6-2)14-27;1-3-5-18(12-24)7-20(14-26)9-22(16-28)10-21(15-27)8-19(13-25)6-17(4-2)11-23/h19-25,30-31H,5-18,26-29H2,1-4H3;17-22H,3-16,23-28H2,1-2H3
InChIKeyWUZMKXSJOWTUSZ-UHFFFAOYSA-N
MW844.46 g/mol
LogP4.27
Rot. Bonds40

About 1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine

1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine (PubChem CID 142218265) has the molecular formula C47H109N11O and a molecular weight of 844.46 g/mol. Its IUPAC name is 1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine.

Molecular Properties

Compound Name1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine
PubChem CID142218265
Molecular FormulaC47H109N11O
Molecular Weight844.46 g/mol
Exact Mass843.88
IUPAC Name1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine
SMILESCCC(O)CNCC(CC(CN)CC(C)CC(CC)CN)CC(CN)CC(CC)CN.CCCC(CN)CC(CN)CC(CN)CC(CN)CC(CN)CC(CC)CN
InChIInChI=1S/C25H57N5O.C22H52N6/c1-5-20(13-26)8-19(4)9-22(15-28)11-24(17-30-18-25(31)7-3)12-23(16-29)10-21(6-2)14-27;1-3-5-18(12-24)7-20(14-26)9-22(16-28)10-21(15-27)8-19(13-25)6-17(4-2)11-23/h19-25,30-31H,5-18,26-29H2,1-4H3;17-22H,3-16,23-28H2,1-2H3
InChIKeyWUZMKXSJOWTUSZ-UHFFFAOYSA-N
XLogP4.27
TPSA292.46 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.46
LogP ≤ 54.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine with MolForge

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Related Compounds

3-[[4-(aminomethyl)-2-methylhexyl]amino]propane-1,2-diol
CID 58586497
1-(2-ethylpentylamino)pentan-2-ol
CID 163393194
1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol
CID 58325451
[5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate
CID 91550799
5-ethyl-3-methyloctane-1,1-diol
CID 175418461
2-ethyl-4-methyl-N-(2-methylpropyl)heptan-1-amine
CID 63520986
2-ethyl-4-methyloctan-1-amine
CID 21358746
(2S)-1-(2-methylpropylamino)butan-2-ol
CID 130500218
2,4-diethylpentane-1,5-diamine;ethanamine
CID 162225203
3-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]pentan-1-ol
CID 107442461
(6S)-6-ethyl-2,4-dimethylnonane
CID 144657446
4-ethyl-N,2-dipropylhexan-1-amine
CID 82930255

Frequently Asked Questions

What is the IUPAC name of 1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine?
The IUPAC name of 1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine (CID 142218265) is 1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine.
What is the SMILES notation for 1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine?
The canonical SMILES for 1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine is CCC(O)CNCC(CC(CN)CC(C)CC(CC)CN)CC(CN)CC(CC)CN.CCCC(CN)CC(CN)CC(CN)CC(CN)CC(CN)CC(CC)CN.
What is the InChIKey of 1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine?
The InChIKey is WUZMKXSJOWTUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H57N5O.C22H52N6/c1-5-20(13-26)8-19(4)9-22(15-28)11-24(17-30-18-25(31)7-3)12-23(16-29)10-21(6-2)14-27;1-3-5-18(12-24)7-20(14-26)9-22(16-28)10-21(15-27)8-19(13-25)6-17(4-2)11-23/h19-25,30-31H,5-18,26-29H2,1-4H3;17-22H,3-16,23-28H2,1-2H3.
What are the key properties of 1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine?
1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine has a molecular weight of 844.46 g/mol, XLogP of 4.27, 40 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine is sourced from PubChem (CID 142218265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).