1-(4-tert-butylphenyl)octan-2-amine

C18H31N — CID 115842872

IUPAC1-(4-tert-butylphenyl)octan-2-amine
SMILESCCCCCCC(N)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H31N/c1-5-6-7-8-9-17(19)14-15-10-12-16(13-11-15)18(2,3)4/h10-13,17H,5-9,14,19H2,1-4H3
InChIKeyNNSAWWAPGYGBAW-UHFFFAOYSA-N
MW261.45 g/mol
LogP4.82
Rot. Bonds7

About 1-(4-tert-butylphenyl)octan-2-amine

1-(4-tert-butylphenyl)octan-2-amine (PubChem CID 115842872) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)octan-2-amine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)octan-2-amine
PubChem CID115842872
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name1-(4-tert-butylphenyl)octan-2-amine
SMILESCCCCCCC(N)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H31N/c1-5-6-7-8-9-17(19)14-15-10-12-16(13-11-15)18(2,3)4/h10-13,17H,5-9,14,19H2,1-4H3
InChIKeyNNSAWWAPGYGBAW-UHFFFAOYSA-N
XLogP4.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 54.82
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-(trifluoromethyl)phenyl]decan-2-amine
CID 65426535
1-(4-ethylphenyl)undecan-2-amine
CID 115803351
1-(4-fluorophenyl)undecan-2-amine
CID 63412478
4-(2-aminooctyl)phenol
CID 69403996
1-(4-fluorophenyl)octan-2-amine
CID 62600868
1-(4-methoxyphenyl)heptan-2-amine
CID 61079044
(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-amine
CID 146224491
1-(4-tert-butylphenyl)decan-1-amine
CID 65449130
1-(4-tert-butylphenyl)heptan-1-amine
CID 114752279
1-(4-propylphenyl)hexan-2-amine
CID 82255234
(1S)-1-(4-tert-butylphenyl)hexan-1-amine
CID 28979853
1-(4-tert-butylphenyl)-4-phenylbutan-2-amine
CID 63417179

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)octan-2-amine?
The IUPAC name of 1-(4-tert-butylphenyl)octan-2-amine (CID 115842872) is 1-(4-tert-butylphenyl)octan-2-amine.
What is the SMILES notation for 1-(4-tert-butylphenyl)octan-2-amine?
The canonical SMILES for 1-(4-tert-butylphenyl)octan-2-amine is CCCCCCC(N)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)octan-2-amine?
The InChIKey is NNSAWWAPGYGBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-5-6-7-8-9-17(19)14-15-10-12-16(13-11-15)18(2,3)4/h10-13,17H,5-9,14,19H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)octan-2-amine?
1-(4-tert-butylphenyl)octan-2-amine has a molecular weight of 261.45 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)octan-2-amine is sourced from PubChem (CID 115842872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).