2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine

C28H52N2 — CID 57297317

IUPAC2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCC(NCC(C)(C)N)c1ccccc1
InChIInChI=1S/C28H52N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(30-25-28(2,3)29)26-22-19-18-20-23-26/h18-20,22-23,27,30H,4-17,21,24-25,29H2,1-3H3
InChIKeyJWIICBGGFGXOEK-UHFFFAOYSA-N
MW416.74 g/mol
LogP8.32
Rot. Bonds20

About 2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine

2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine (PubChem CID 57297317) has the molecular formula C28H52N2 and a molecular weight of 416.74 g/mol. Its IUPAC name is 2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine
PubChem CID57297317
Molecular FormulaC28H52N2
Molecular Weight416.74 g/mol
Exact Mass416.41
IUPAC Name2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCC(NCC(C)(C)N)c1ccccc1
InChIInChI=1S/C28H52N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(30-25-28(2,3)29)26-22-19-18-20-23-26/h18-20,22-23,27,30H,4-17,21,24-25,29H2,1-3H3
InChIKeyJWIICBGGFGXOEK-UHFFFAOYSA-N
XLogP8.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylpropyl)-1-phenylhexan-1-amine
CID 63452356
2,2-dimethyl-3-(1-phenylhexylamino)propanamide
CID 103917134
N-(2,2-dimethylpropyl)-1-phenylpentan-1-amine
CID 55191412
2-N,2-N,2-trimethyl-1-N-(1-phenylhexyl)propane-1,2-diamine
CID 43767793
N-pentyl-1-phenyldecan-1-amine
CID 10380274
3-[(1-phenylhexylamino)methyl]pentan-3-ol
CID 65105714
N,N,2,2-tetramethyl-N'-(1-phenylhexyl)propane-1,3-diamine
CID 43758913
[(1S)-1-phenyldecyl]hydrazine
CID 124596381
N-(1-phenylpentyl)heptan-1-amine
CID 10084030
1-phenyloctylcarbamic acid
CID 90271204
1-phenylnonylcarbamic acid
CID 67252081
(R)-2-methyl-N-[(1R)-1-phenylhexyl]propane-2-sulfinamide
CID 135005703

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine?
The IUPAC name of 2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine (CID 57297317) is 2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine.
What is the SMILES notation for 2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine?
The canonical SMILES for 2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine is CCCCCCCCCCCCCCCCCC(NCC(C)(C)N)c1ccccc1.
What is the InChIKey of 2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine?
The InChIKey is JWIICBGGFGXOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(30-25-28(2,3)29)26-22-19-18-20-23-26/h18-20,22-23,27,30H,4-17,21,24-25,29H2,1-3H3.
What are the key properties of 2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine?
2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine has a molecular weight of 416.74 g/mol, XLogP of 8.32, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-(1-phenyloctadecyl)propane-1,2-diamine is sourced from PubChem (CID 57297317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).