N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine

C22H40N2 — CID 14801566

IUPACN-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1ccccc1CNCCCCCCC
InChIInChI=1S/C22H40N2/c1-3-5-7-9-13-17-23-19-21-15-11-12-16-22(21)20-24-18-14-10-8-6-4-2/h11-12,15-16,23-24H,3-10,13-14,17-20H2,1-2H3
InChIKeyNFGUPXOJZMQHOH-UHFFFAOYSA-N
MW332.58 g/mol
LogP5.81
Rot. Bonds16

About N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine

N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine (PubChem CID 14801566) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
PubChem CID14801566
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC NameN-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1ccccc1CNCCCCCCC
InChIInChI=1S/C22H40N2/c1-3-5-7-9-13-17-23-19-21-15-11-12-16-22(21)20-24-18-14-10-8-6-4-2/h11-12,15-16,23-24H,3-10,13-14,17-20H2,1-2H3
InChIKeyNFGUPXOJZMQHOH-UHFFFAOYSA-N
XLogP5.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 55.81
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-methylphenyl)methyl]dodecan-1-amine
CID 60663920
N-[(2-fluorophenyl)methyl]hexadecan-1-amine
CID 54795853
N-[(2-fluorophenyl)methyl]octan-1-amine
CID 4722837
N-[(2-methoxyphenyl)methyl]hexan-1-amine
CID 4716798
N-(naphthalen-1-ylmethyl)decan-1-amine;hydrochloride
CID 118513338
N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
N-[(2-ethoxyphenyl)methyl]hexan-1-amine
CID 4716807
N-[(2-ethenylphenyl)methyl]dodecan-1-amine
CID 19833787
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880
N-[(2-propoxyphenyl)methyl]hexan-1-amine
CID 29221808
N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride
CID 171669194
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine (CID 14801566) is N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine is CCCCCCCNCc1ccccc1CNCCCCCCC.
What is the InChIKey of N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine?
The InChIKey is NFGUPXOJZMQHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2/c1-3-5-7-9-13-17-23-19-21-15-11-12-16-22(21)20-24-18-14-10-8-6-4-2/h11-12,15-16,23-24H,3-10,13-14,17-20H2,1-2H3.
What are the key properties of N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine?
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine has a molecular weight of 332.58 g/mol, XLogP of 5.81, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine is sourced from PubChem (CID 14801566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).