1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine

C31H67N3 — CID 138748554

IUPAC1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine
SMILESCC(CCC(CCC(C)(C)CNCCC(C)(C)C)CNCCC(C)(C)C)NCCCC(C)(C)C
InChIInChI=1S/C31H67N3/c1-26(34-21-13-17-28(2,3)4)14-15-27(24-32-22-19-29(5,6)7)16-18-31(11,12)25-33-23-20-30(8,9)10/h26-27,32-34H,13-25H2,1-12H3
InChIKeyXBPPNMHWCQEBFW-UHFFFAOYSA-N
MW481.90 g/mol
LogP8.05
Rot. Bonds18

About 1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine

1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine (PubChem CID 138748554) has the molecular formula C31H67N3 and a molecular weight of 481.90 g/mol. Its IUPAC name is 1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine.

Molecular Properties

Compound Name1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine
PubChem CID138748554
Molecular FormulaC31H67N3
Molecular Weight481.90 g/mol
Exact Mass481.53
IUPAC Name1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine
SMILESCC(CCC(CCC(C)(C)CNCCC(C)(C)C)CNCCC(C)(C)C)NCCCC(C)(C)C
InChIInChI=1S/C31H67N3/c1-26(34-21-13-17-28(2,3)4)14-15-27(24-32-22-19-29(5,6)7)16-18-31(11,12)25-33-23-20-30(8,9)10/h26-27,32-34H,13-25H2,1-12H3
InChIKeyXBPPNMHWCQEBFW-UHFFFAOYSA-N
XLogP8.05
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.90
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-N-propan-2-ylpentan-1-amine;N-(2,2-dimethylpropyl)-3,3-dimethylbutan-1-amine
CID 159440730
N-(3,3-dimethylbutyl)-2,2-dimethylbutane-1,4-diamine
CID 115204534
N-(4-bromobutan-2-yl)-3,3-dimethylbutan-1-amine
CID 83187023
5,5-dimethyl-N-(2-methylpropyl)hexan-1-amine
CID 55071072
N-ethyl-7,7-dimethyloctan-2-amine
CID 64504249
5,5-dimethyl-2-(2-methylpropyl)-N-propylhexan-1-amine
CID 63496033
N,N'-bis(2,2,5,7-tetramethyloctyl)pentane-1,5-diamine
CID 158014469
4-(3,3-dimethylbutylamino)-3-methylbutan-1-ol
CID 66092499
5-methyl-N-(4,4,4-trifluorobutyl)hexan-2-amine
CID 81343293
5,5-dimethyl-N-propan-2-ylhexan-1-amine
CID 59447580
5-chloro-2,2-dimethyl-N-(3-methylbutyl)pentan-1-amine
CID 106140823
4,4-dimethyl-5-(3-methylbutylamino)pentan-1-ol
CID 103578749

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine?
The IUPAC name of 1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine (CID 138748554) is 1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine.
What is the SMILES notation for 1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine?
The canonical SMILES for 1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine is CC(CCC(CCC(C)(C)CNCCC(C)(C)C)CNCCC(C)(C)C)NCCCC(C)(C)C.
What is the InChIKey of 1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine?
The InChIKey is XBPPNMHWCQEBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H67N3/c1-26(34-21-13-17-28(2,3)4)14-15-27(24-32-22-19-29(5,6)7)16-18-31(11,12)25-33-23-20-30(8,9)10/h26-27,32-34H,13-25H2,1-12H3.
What are the key properties of 1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine?
1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine has a molecular weight of 481.90 g/mol, XLogP of 8.05, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,3-dimethylbutyl)-5-[(3,3-dimethylbutylamino)methyl]-8-N-(4,4-dimethylpentyl)-2,2-dimethylnonane-1,8-diamine is sourced from PubChem (CID 138748554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).