N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine

C15H24ClN — CID 81352202

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C15H24ClN/c1-4-5-6-7-12(2)17-13(3)14-8-10-15(16)11-9-14/h8-13,17H,4-7H2,1-3H3/t12?,13-/m0/s1
InChIKeySHOAIKAWQIFUDZ-ABLWVSNPSA-N
MW253.82 g/mol
LogP4.96
Rot. Bonds7

About N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine

N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine (PubChem CID 81352202) has the molecular formula C15H24ClN and a molecular weight of 253.82 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine
PubChem CID81352202
Molecular FormulaC15H24ClN
Molecular Weight253.82 g/mol
Exact Mass253.16
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C15H24ClN/c1-4-5-6-7-12(2)17-13(3)14-8-10-15(16)11-9-14/h8-13,17H,4-7H2,1-3H3/t12?,13-/m0/s1
InChIKeySHOAIKAWQIFUDZ-ABLWVSNPSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.82
LogP ≤ 54.96
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

N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine
CID 81356110
4-[1-(heptan-2-ylamino)ethyl]phenol
CID 43572743
N-[1-(4-bromophenyl)ethyl]nonan-2-amine
CID 63454622
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-3-amine
CID 81352954
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-methylhexan-2-amine
CID 81357194
N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine
CID 81352734
N-[1-(3-chlorophenyl)ethyl]nonan-2-amine
CID 43129958
N-(1-phenylethyl)hexan-2-amine
CID 43755937
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxybutan-2-amine
CID 81356589
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine
CID 43572679
1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43106646
N-[(1S)-1-pyridin-4-ylethyl]hexan-2-amine
CID 81406053

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine (CID 81352202) is N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine is CCCCCC(C)N[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine?
The InChIKey is SHOAIKAWQIFUDZ-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H24ClN/c1-4-5-6-7-12(2)17-13(3)14-8-10-15(16)11-9-14/h8-13,17H,4-7H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine?
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine has a molecular weight of 253.82 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine is sourced from PubChem (CID 81352202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).