1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine

C16H28N2 — CID 118527280

IUPAC1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine
SMILESCc1cc(CCCCN)cc(C(N)C(C)(C)C)c1
InChIInChI=1S/C16H28N2/c1-12-9-13(7-5-6-8-17)11-14(10-12)15(18)16(2,3)4/h9-11,15H,5-8,17-18H2,1-4H3
InChIKeyMYCREHMUFBCWQY-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.32
Rot. Bonds5

About 1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine

1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine (PubChem CID 118527280) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine
PubChem CID118527280
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine
SMILESCc1cc(CCCCN)cc(C(N)C(C)(C)C)c1
InChIInChI=1S/C16H28N2/c1-12-9-13(7-5-6-8-17)11-14(10-12)15(18)16(2,3)4/h9-11,15H,5-8,17-18H2,1-4H3
InChIKeyMYCREHMUFBCWQY-UHFFFAOYSA-N
XLogP3.32
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine
CID 66581896
4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine
CID 70645554
4-[3-tert-butyl-5-(3,3-dimethylbutan-2-yl)phenyl]butan-1-amine
CID 70646238
4-(3-cyclopropyl-5-methylphenyl)butan-1-amine
CID 66581588
4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine
CID 118527567
4-(2,4,6-trimethylphenyl)butan-1-amine
CID 19966399
1-[5-(3,5-dimethylphenyl)pentyl]-3,5-dimethylbenzene
CID 22920116
3-(3-chloro-5-methylphenyl)propan-1-amine
CID 83696794
(1R)-1-(3,5-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202162
ethane;4-(3-methylphenyl)butan-1-amine
CID 142116258
2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea
CID 118527566
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine (CID 118527280) is 1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine is Cc1cc(CCCCN)cc(C(N)C(C)(C)C)c1.
What is the InChIKey of 1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine?
The InChIKey is MYCREHMUFBCWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12-9-13(7-5-6-8-17)11-14(10-12)15(18)16(2,3)4/h9-11,15H,5-8,17-18H2,1-4H3.
What are the key properties of 1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine?
1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine has a molecular weight of 248.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 118527280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).