(1S)-1-(4-tert-butylphenyl)hexan-1-amine

C16H27N — CID 28979853

IUPAC(1S)-1-(4-tert-butylphenyl)hexan-1-amine
SMILESCCCCC[C@H](N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27N/c1-5-6-7-8-15(17)13-9-11-14(12-10-13)16(2,3)4/h9-12,15H,5-8,17H2,1-4H3/t15-/m0/s1
InChIKeyTXVMFLZNAQURJK-HNNXBMFYSA-N
MW233.40 g/mol
LogP4.56
Rot. Bonds5

About (1S)-1-(4-tert-butylphenyl)hexan-1-amine

(1S)-1-(4-tert-butylphenyl)hexan-1-amine (PubChem CID 28979853) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is (1S)-1-(4-tert-butylphenyl)hexan-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-tert-butylphenyl)hexan-1-amine
PubChem CID28979853
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name(1S)-1-(4-tert-butylphenyl)hexan-1-amine
SMILESCCCCC[C@H](N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27N/c1-5-6-7-8-15(17)13-9-11-14(12-10-13)16(2,3)4/h9-12,15H,5-8,17H2,1-4H3/t15-/m0/s1
InChIKeyTXVMFLZNAQURJK-HNNXBMFYSA-N
XLogP4.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.56
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-(4-tert-butylphenyl)decan-1-amine
CID 65449130
1-(4-tert-butylphenyl)heptan-1-amine
CID 114752279
(1S)-1-(4-tert-butylphenyl)butan-1-amine;hydrochloride
CID 50999225
(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
(1R)-1-(4-bromophenyl)hexan-1-amine
CID 28979676
4-(1-aminooctyl)aniline
CID 137458153
(1S)-1-(4-bromophenyl)hexan-1-amine
CID 28979678
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024260
chloromethane;1-phenyltridecan-1-amine
CID 175245788
1-(4-ethylphenyl)decan-1-amine
CID 63412475
4-(1-aminododecyl)phenol
CID 174770403
1-(4-iodophenyl)heptan-1-amine
CID 115833109

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-tert-butylphenyl)hexan-1-amine?
The IUPAC name of (1S)-1-(4-tert-butylphenyl)hexan-1-amine (CID 28979853) is (1S)-1-(4-tert-butylphenyl)hexan-1-amine.
What is the SMILES notation for (1S)-1-(4-tert-butylphenyl)hexan-1-amine?
The canonical SMILES for (1S)-1-(4-tert-butylphenyl)hexan-1-amine is CCCCC[C@H](N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (1S)-1-(4-tert-butylphenyl)hexan-1-amine?
The InChIKey is TXVMFLZNAQURJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27N/c1-5-6-7-8-15(17)13-9-11-14(12-10-13)16(2,3)4/h9-12,15H,5-8,17H2,1-4H3/t15-/m0/s1.
What are the key properties of (1S)-1-(4-tert-butylphenyl)hexan-1-amine?
(1S)-1-(4-tert-butylphenyl)hexan-1-amine has a molecular weight of 233.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-tert-butylphenyl)hexan-1-amine is sourced from PubChem (CID 28979853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).