1-(2-hexadecylphenyl)heptadecan-1-amine

C39H73N — CID 70401648

IUPAC1-(2-hexadecylphenyl)heptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCc1ccccc1C(N)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H73N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-34-31-32-35-38(37)39(40)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-35,39H,3-30,33,36,40H2,1-2H3
InChIKeyVQZABECFMJXICO-UHFFFAOYSA-N
MW556.02 g/mol
LogP13.58
Rot. Bonds31

About 1-(2-hexadecylphenyl)heptadecan-1-amine

1-(2-hexadecylphenyl)heptadecan-1-amine (PubChem CID 70401648) has the molecular formula C39H73N and a molecular weight of 556.02 g/mol. Its IUPAC name is 1-(2-hexadecylphenyl)heptadecan-1-amine.

Molecular Properties

Compound Name1-(2-hexadecylphenyl)heptadecan-1-amine
PubChem CID70401648
Molecular FormulaC39H73N
Molecular Weight556.02 g/mol
Exact Mass555.57
IUPAC Name1-(2-hexadecylphenyl)heptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCc1ccccc1C(N)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H73N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-34-31-32-35-38(37)39(40)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-35,39H,3-30,33,36,40H2,1-2H3
InChIKeyVQZABECFMJXICO-UHFFFAOYSA-N
XLogP13.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.02
LogP ≤ 513.58
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

1-(2,3-dipropylphenyl)tetradecan-1-amine
CID 21316150
1-(2-methylphenyl)nonan-1-amine
CID 63412316
[2-[(1R)-1-aminopentyl]phenyl]methanol
CID 55297220
1-(2,3-diethylphenyl)tetradecan-1-amine
CID 22761428
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
1-(2,3-diethylphenyl)dodecan-1-amine;hydrate
CID 173447961
1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride
CID 173450501
1-(2,3-diethylphenyl)octan-1-amine;hydrochloride
CID 173450788
1-(2-bromophenyl)hexan-1-amine
CID 62604682
1-[2-(trifluoromethyl)phenyl]decan-1-amine
CID 115831210
1-dodecyl-2-hexylbenzene
CID 19371073
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexadecylphenyl)heptadecan-1-amine?
The IUPAC name of 1-(2-hexadecylphenyl)heptadecan-1-amine (CID 70401648) is 1-(2-hexadecylphenyl)heptadecan-1-amine.
What is the SMILES notation for 1-(2-hexadecylphenyl)heptadecan-1-amine?
The canonical SMILES for 1-(2-hexadecylphenyl)heptadecan-1-amine is CCCCCCCCCCCCCCCCc1ccccc1C(N)CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(2-hexadecylphenyl)heptadecan-1-amine?
The InChIKey is VQZABECFMJXICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-34-31-32-35-38(37)39(40)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-35,39H,3-30,33,36,40H2,1-2H3.
What are the key properties of 1-(2-hexadecylphenyl)heptadecan-1-amine?
1-(2-hexadecylphenyl)heptadecan-1-amine has a molecular weight of 556.02 g/mol, XLogP of 13.58, 31 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexadecylphenyl)heptadecan-1-amine is sourced from PubChem (CID 70401648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).