4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine

C26H40N2 — CID 146621780

IUPAC4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine
SMILESCc1cccc(C(N)CC(C)(C)Cc2ccc(C(N)CC(C)(C)C)c(C)c2)c1
InChIInChI=1S/C26H40N2/c1-18-9-8-10-21(13-18)23(27)17-26(6,7)15-20-11-12-22(19(2)14-20)24(28)16-25(3,4)5/h8-14,23-24H,15-17,27-28H2,1-7H3
InChIKeyJBQVZRNKEDBUDP-UHFFFAOYSA-N
MW380.62 g/mol
LogP6.40
Rot. Bonds7

About 4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine

4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine (PubChem CID 146621780) has the molecular formula C26H40N2 and a molecular weight of 380.62 g/mol. Its IUPAC name is 4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine
PubChem CID146621780
Molecular FormulaC26H40N2
Molecular Weight380.62 g/mol
Exact Mass380.32
IUPAC Name4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine
SMILESCc1cccc(C(N)CC(C)(C)Cc2ccc(C(N)CC(C)(C)C)c(C)c2)c1
InChIInChI=1S/C26H40N2/c1-18-9-8-10-21(13-18)23(27)17-26(6,7)15-20-11-12-22(19(2)14-20)24(28)16-25(3,4)5/h8-14,23-24H,15-17,27-28H2,1-7H3
InChIKeyJBQVZRNKEDBUDP-UHFFFAOYSA-N
XLogP6.40
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-4-[4-[1-(ethylamino)-3,3-dimethylbutyl]-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine
CID 146620917
(1R)-3,3,3-trifluoro-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171209879
ethane;3,3,3-trifluoro-1-(3-methylphenyl)propan-1-amine
CID 156724875
3,3-dimethyl-1-[3-(2-methylpropyl)phenyl]butan-1-amine
CID 112705581
1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine
CID 43138783
1-(4-bromo-2,2-dimethylpentyl)-3-methylbenzene
CID 64715591
1-[1-[3,3-dimethyl-1-(3-methylphenyl)butoxy]-3,3-dimethylbutyl]-3-methylbenzene
CID 169096962
(1R)-1-(2,4-dimethylphenyl)-3,3,3-trifluoropropan-1-amine
CID 28500791
(1R)-2,2-dimethyl-1-(3-methylphenyl)propan-1-amine
CID 93312698
N,N,3,3-tetramethyl-1-(3-methylphenyl)butan-1-amine
CID 138627440
(1R)-2,2-dimethyl-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171249716
3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride
CID 86263009

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine?
The IUPAC name of 4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine (CID 146621780) is 4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine?
The canonical SMILES for 4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine is Cc1cccc(C(N)CC(C)(C)Cc2ccc(C(N)CC(C)(C)C)c(C)c2)c1.
What is the InChIKey of 4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine?
The InChIKey is JBQVZRNKEDBUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2/c1-18-9-8-10-21(13-18)23(27)17-26(6,7)15-20-11-12-22(19(2)14-20)24(28)16-25(3,4)5/h8-14,23-24H,15-17,27-28H2,1-7H3.
What are the key properties of 4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine?
4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine has a molecular weight of 380.62 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-amino-3,3-dimethylbutyl)-3-methylphenyl]-3,3-dimethyl-1-(3-methylphenyl)butan-1-amine is sourced from PubChem (CID 146621780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).