1-(4-tert-butylphenyl)heptan-1-amine

C17H29N — CID 114752279

IUPAC1-(4-tert-butylphenyl)heptan-1-amine
SMILESCCCCCCC(N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29N/c1-5-6-7-8-9-16(18)14-10-12-15(13-11-14)17(2,3)4/h10-13,16H,5-9,18H2,1-4H3
InChIKeyPKJSYZXRKVVHCB-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.95
Rot. Bonds6

About 1-(4-tert-butylphenyl)heptan-1-amine

1-(4-tert-butylphenyl)heptan-1-amine (PubChem CID 114752279) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)heptan-1-amine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)heptan-1-amine
PubChem CID114752279
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name1-(4-tert-butylphenyl)heptan-1-amine
SMILESCCCCCCC(N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29N/c1-5-6-7-8-9-16(18)14-10-12-15(13-11-14)17(2,3)4/h10-13,16H,5-9,18H2,1-4H3
InChIKeyPKJSYZXRKVVHCB-UHFFFAOYSA-N
XLogP4.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.95
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
(1S)-1-(4-tert-butylphenyl)hexan-1-amine
CID 28979853
(1S)-1-(4-tert-butylphenyl)butan-1-amine;hydrochloride
CID 50999225
(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
4-(1-aminooctyl)aniline
CID 137458153
1-(4-iodophenyl)heptan-1-amine
CID 115833109
chloromethane;1-phenyltridecan-1-amine
CID 175245788
1-(4-ethylphenyl)decan-1-amine
CID 63412475
4-(1-aminododecyl)phenol
CID 174770403
1-phenyldecan-1-amine
CID 43175860
(1S)-1-(4-bromophenyl)hexan-1-amine
CID 28979678
(1R)-1-(4-bromophenyl)hexan-1-amine
CID 28979676

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)heptan-1-amine?
The IUPAC name of 1-(4-tert-butylphenyl)heptan-1-amine (CID 114752279) is 1-(4-tert-butylphenyl)heptan-1-amine.
What is the SMILES notation for 1-(4-tert-butylphenyl)heptan-1-amine?
The canonical SMILES for 1-(4-tert-butylphenyl)heptan-1-amine is CCCCCCC(N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)heptan-1-amine?
The InChIKey is PKJSYZXRKVVHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-5-6-7-8-9-16(18)14-10-12-15(13-11-14)17(2,3)4/h10-13,16H,5-9,18H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)heptan-1-amine?
1-(4-tert-butylphenyl)heptan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)heptan-1-amine is sourced from PubChem (CID 114752279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).