N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine

C17H29N — CID 81356110

IUPACN-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine
SMILESCCCCCCC(C)N[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C17H29N/c1-5-6-7-8-9-15(3)18-16(4)17-12-10-14(2)11-13-17/h10-13,15-16,18H,5-9H2,1-4H3/t15?,16-/m0/s1
InChIKeyXFOICLMXEDMRGU-LYKKTTPLSA-N
MW247.43 g/mol
LogP5.00
Rot. Bonds8

About N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine

N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine (PubChem CID 81356110) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine
PubChem CID81356110
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC NameN-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine
SMILESCCCCCCC(C)N[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C17H29N/c1-5-6-7-8-9-15(3)18-16(4)17-12-10-14(2)11-13-17/h10-13,15-16,18H,5-9H2,1-4H3/t15?,16-/m0/s1
InChIKeyXFOICLMXEDMRGU-LYKKTTPLSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.00
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-[1-(4-methylphenyl)propyl]nonan-2-amine
CID 43714881
N-[1-(4-bromophenyl)ethyl]nonan-2-amine
CID 63454622
4-[1-(heptan-2-ylamino)ethyl]phenol
CID 43572743
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine
CID 81352202
(2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine
CID 124672844
6,6,6-trifluoro-N-[1-(4-methylphenyl)ethyl]hexan-2-amine
CID 116534570
N-(1-phenylethyl)hexan-2-amine
CID 43755937
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine
CID 43572679
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
N-[(1S)-1-pyridin-4-ylethyl]hexan-2-amine
CID 81406053
N-[1-(2-methylphenyl)ethyl]octan-2-amine
CID 43129972

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine?
The IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine (CID 81356110) is N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine?
The canonical SMILES for N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine is CCCCCCC(C)N[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine?
The InChIKey is XFOICLMXEDMRGU-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H29N/c1-5-6-7-8-9-15(3)18-16(4)17-12-10-14(2)11-13-17/h10-13,15-16,18H,5-9H2,1-4H3/t15?,16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine?
N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine has a molecular weight of 247.43 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine is sourced from PubChem (CID 81356110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).