N-benzyl-2-methylicosan-1-amine

C28H51N — CID 67811057

IUPACN-benzyl-2-methylicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCC(C)CNCc1ccccc1
InChIInChI=1S/C28H51N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-27(2)25-29-26-28-23-20-18-21-24-28/h18,20-21,23-24,27,29H,3-17,19,22,25-26H2,1-2H3
InChIKeyCOPONTJGDDOSOH-UHFFFAOYSA-N
MW401.72 g/mol
LogP9.06
Rot. Bonds21

About N-benzyl-2-methylicosan-1-amine

N-benzyl-2-methylicosan-1-amine (PubChem CID 67811057) has the molecular formula C28H51N and a molecular weight of 401.72 g/mol. Its IUPAC name is N-benzyl-2-methylicosan-1-amine.

Molecular Properties

Compound NameN-benzyl-2-methylicosan-1-amine
PubChem CID67811057
Molecular FormulaC28H51N
Molecular Weight401.72 g/mol
Exact Mass401.40
IUPAC NameN-benzyl-2-methylicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCC(C)CNCc1ccccc1
InChIInChI=1S/C28H51N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-27(2)25-29-26-28-23-20-18-21-24-28/h18,20-21,23-24,27,29H,3-17,19,22,25-26H2,1-2H3
InChIKeyCOPONTJGDDOSOH-UHFFFAOYSA-N
XLogP9.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-benzyl-5-bromo-2-methylpentan-1-amine
CID 130757770
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CID 174049605
hydrogen peroxide;2-methyldodecylbenzene
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N-benzylnonadecan-2-amine;hydrochloride
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(2R)-N-benzyl-2-ethylhexan-1-amine
CID 11651454
N-benzyltridecan-6-amine
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methylicosan-1-amine?
The IUPAC name of N-benzyl-2-methylicosan-1-amine (CID 67811057) is N-benzyl-2-methylicosan-1-amine.
What is the SMILES notation for N-benzyl-2-methylicosan-1-amine?
The canonical SMILES for N-benzyl-2-methylicosan-1-amine is CCCCCCCCCCCCCCCCCCC(C)CNCc1ccccc1.
What is the InChIKey of N-benzyl-2-methylicosan-1-amine?
The InChIKey is COPONTJGDDOSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-27(2)25-29-26-28-23-20-18-21-24-28/h18,20-21,23-24,27,29H,3-17,19,22,25-26H2,1-2H3.
What are the key properties of N-benzyl-2-methylicosan-1-amine?
N-benzyl-2-methylicosan-1-amine has a molecular weight of 401.72 g/mol, XLogP of 9.06, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methylicosan-1-amine is sourced from PubChem (CID 67811057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).