(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine

C21H37N — CID 142174124

IUPAC(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine
SMILESCCCCNC[C@@H](CCC(CCC)CCC)c1ccccc1
InChIInChI=1S/C21H37N/c1-4-7-17-22-18-21(20-13-9-8-10-14-20)16-15-19(11-5-2)12-6-3/h8-10,13-14,19,21-22H,4-7,11-12,15-18H2,1-3H3/t21-/m1/s1
InChIKeyADJSFPHCEDAMCB-OAQYLSRUSA-N
MW303.53 g/mol
LogP6.16
Rot. Bonds13

About (2S)-N-butyl-2-phenyl-5-propyloctan-1-amine

(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine (PubChem CID 142174124) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is (2S)-N-butyl-2-phenyl-5-propyloctan-1-amine.

Molecular Properties

Compound Name(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine
PubChem CID142174124
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Name(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine
SMILESCCCCNC[C@@H](CCC(CCC)CCC)c1ccccc1
InChIInChI=1S/C21H37N/c1-4-7-17-22-18-21(20-13-9-8-10-14-20)16-15-19(11-5-2)12-6-3/h8-10,13-14,19,21-22H,4-7,11-12,15-18H2,1-3H3/t21-/m1/s1
InChIKeyADJSFPHCEDAMCB-OAQYLSRUSA-N
XLogP6.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.16
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

acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane
CID 142174123
2-phenyl-N-propylnonan-1-amine
CID 65429485
2-(2-phenylnonylamino)ethanol
CID 142077190
N-(2-methoxyethyl)-2-phenylpentan-1-amine
CID 65431371
N-butyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23394686
2-phenyl-N-propyloct-6-yn-1-amine
CID 113456169
2-phenyl-N-propyl-5-propylsulfonylpentan-1-amine
CID 106735539
2-phenyl-N-(2-undecoxyethyl)hexan-1-amine
CID 22091448
4-methyl-2-phenyl-N-propylheptan-1-amine
CID 65430595
2-phenyl-N-propyl-5-thiophen-2-ylpentan-1-amine
CID 81024076
[(2S)-2-phenylhexyl]hydrazine
CID 124537728
5-ethylsulfonyl-N-(2-methoxyethyl)-2-phenylpentan-1-amine
CID 65430810

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-phenyl-5-propyloctan-1-amine?
The IUPAC name of (2S)-N-butyl-2-phenyl-5-propyloctan-1-amine (CID 142174124) is (2S)-N-butyl-2-phenyl-5-propyloctan-1-amine.
What is the SMILES notation for (2S)-N-butyl-2-phenyl-5-propyloctan-1-amine?
The canonical SMILES for (2S)-N-butyl-2-phenyl-5-propyloctan-1-amine is CCCCNC[C@@H](CCC(CCC)CCC)c1ccccc1.
What is the InChIKey of (2S)-N-butyl-2-phenyl-5-propyloctan-1-amine?
The InChIKey is ADJSFPHCEDAMCB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H37N/c1-4-7-17-22-18-21(20-13-9-8-10-14-20)16-15-19(11-5-2)12-6-3/h8-10,13-14,19,21-22H,4-7,11-12,15-18H2,1-3H3/t21-/m1/s1.
What are the key properties of (2S)-N-butyl-2-phenyl-5-propyloctan-1-amine?
(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine has a molecular weight of 303.53 g/mol, XLogP of 6.16, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-phenyl-5-propyloctan-1-amine is sourced from PubChem (CID 142174124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).