1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine

C21H30N2O4 — CID 22501160

IUPAC1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine
SMILESCOc1cc(OC)cc(C(N)(c2cc(OC)cc(OC)c2)C(N)C(C)C)c1
InChIInChI=1S/C21H30N2O4/c1-13(2)20(22)21(23,14-7-16(24-3)11-17(8-14)25-4)15-9-18(26-5)12-19(10-15)27-6/h7-13,20H,22-23H2,1-6H3
InChIKeyFDKRQSRPDUISLE-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.91
Rot. Bonds8

About 1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine

1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine (PubChem CID 22501160) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine
PubChem CID22501160
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine
SMILESCOc1cc(OC)cc(C(N)(c2cc(OC)cc(OC)c2)C(N)C(C)C)c1
InChIInChI=1S/C21H30N2O4/c1-13(2)20(22)21(23,14-7-16(24-3)11-17(8-14)25-4)15-9-18(26-5)12-19(10-15)27-6/h7-13,20H,22-23H2,1-6H3
InChIKeyFDKRQSRPDUISLE-UHFFFAOYSA-N
XLogP2.91
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2S)-1,2-diamino-1-(4-methoxyphenyl)-3-methylbutyl]phenyl]methanol
CID 134068015
(2S)-1,1-bis(4-methoxyphenyl)propane-1,2-diamine
CID 58794752
(2R)-1,1-bis(4-methoxyphenyl)propane-1,2-diamine
CID 134991044
(2R)-1,1-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 161003813
(2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine
CID 102414149
1,3-dimethoxy-5-(trimethoxymethyl)benzene
CID 103399645
phosphane;1,3,5-trimethoxybenzene
CID 175232895
1,1-bis(4-methoxyphenyl)-4-methylpentane-1,2-diamine
CID 22486859
(2R)-1-(4-methoxyphenyl)-2,3-dimethyl-1-(4-methylphenyl)butan-1-amine
CID 158522454
1-(2-fluoropropan-2-yl)-3,5-dimethoxybenzene
CID 90993757
3-amino-2-(3,5-dimethoxyphenoxy)-4,4-dimethylpentan-1-ol
CID 114358190
1-[3-methoxy-5-(trifluoromethyl)phenyl]propan-2-amine
CID 117337696

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine?
The IUPAC name of 1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine (CID 22501160) is 1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine is COc1cc(OC)cc(C(N)(c2cc(OC)cc(OC)c2)C(N)C(C)C)c1.
What is the InChIKey of 1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine?
The InChIKey is FDKRQSRPDUISLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-13(2)20(22)21(23,14-7-16(24-3)11-17(8-14)25-4)15-9-18(26-5)12-19(10-15)27-6/h7-13,20H,22-23H2,1-6H3.
What are the key properties of 1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine?
1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine has a molecular weight of 374.48 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3,5-dimethoxyphenyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 22501160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).