N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine

C29H53N — CID 175488402

IUPACN-(3-benzylhexan-2-yl)-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)C(C)C(CCC)Cc1ccccc1
InChIInChI=1S/C29H53N/c1-5-8-10-12-14-19-24-30(25-20-15-13-11-9-6-2)27(4)29(21-7-3)26-28-22-17-16-18-23-28/h16-18,22-23,27,29H,5-15,19-21,24-26H2,1-4H3
InChIKeyDJQTUTKYTJTCAT-UHFFFAOYSA-N
MW415.75 g/mol
LogP9.06
Rot. Bonds20

About N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine

N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine (PubChem CID 175488402) has the molecular formula C29H53N and a molecular weight of 415.75 g/mol. Its IUPAC name is N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine.

Molecular Properties

Compound NameN-(3-benzylhexan-2-yl)-N-octyloctan-1-amine
PubChem CID175488402
Molecular FormulaC29H53N
Molecular Weight415.75 g/mol
Exact Mass415.42
IUPAC NameN-(3-benzylhexan-2-yl)-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)C(C)C(CCC)Cc1ccccc1
InChIInChI=1S/C29H53N/c1-5-8-10-12-14-19-24-30(25-20-15-13-11-9-6-2)27(4)29(21-7-3)26-28-22-17-16-18-23-28/h16-18,22-23,27,29H,5-15,19-21,24-26H2,1-4H3
InChIKeyDJQTUTKYTJTCAT-UHFFFAOYSA-N
XLogP9.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.75
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
CID 173037592
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 174860139
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-(4-benzylnonadecan-5-yl)imidazol-2-ylium
CID 91178587
2-(4-benzyltetradecan-5-yl)imidazol-2-ylium
CID 90977067
dibenzyl(didecyl)phosphanium
CID 69307785
benzyl-dimethyl-pentadecylphosphanium
CID 157445205
2-benzyltetradecylbenzene
CID 22920205
(2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine
CID 102052520
dibenzyl(didodecyl)phosphanium bromide
CID 69306465
benzyl-decyl-dimethylphosphanium chloride
CID 67153395

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine?
The IUPAC name of N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine (CID 175488402) is N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine.
What is the SMILES notation for N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine?
The canonical SMILES for N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine is CCCCCCCCN(CCCCCCCC)C(C)C(CCC)Cc1ccccc1.
What is the InChIKey of N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine?
The InChIKey is DJQTUTKYTJTCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N/c1-5-8-10-12-14-19-24-30(25-20-15-13-11-9-6-2)27(4)29(21-7-3)26-28-22-17-16-18-23-28/h16-18,22-23,27,29H,5-15,19-21,24-26H2,1-4H3.
What are the key properties of N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine?
N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine has a molecular weight of 415.75 g/mol, XLogP of 9.06, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine is sourced from PubChem (CID 175488402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).