N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine

C17H18N2S — CID 59230801

IUPACN-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine
SMILESCc1c(NCc2ccc(N)cc2)cc(C)c2sccc12
InChIInChI=1S/C17H18N2S/c1-11-9-16(12(2)15-7-8-20-17(11)15)19-10-13-3-5-14(18)6-4-13/h3-9,19H,10,18H2,1-2H3
InChIKeyAKYBTOWANCOBJS-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.71
Rot. Bonds3

About N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine

N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine (PubChem CID 59230801) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine
PubChem CID59230801
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC NameN-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine
SMILESCc1c(NCc2ccc(N)cc2)cc(C)c2sccc12
InChIInChI=1S/C17H18N2S/c1-11-9-16(12(2)15-7-8-20-17(11)15)19-10-13-3-5-14(18)6-4-13/h3-9,19H,10,18H2,1-2H3
InChIKeyAKYBTOWANCOBJS-UHFFFAOYSA-N
XLogP4.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)methyl]-5-bromo-2-methylaniline
CID 115212391
N-[(4-aminophenyl)methyl]-4-methoxy-2,3-dimethylaniline
CID 115212367
4,7-dimethyl-5-[2-(4-methylphenyl)ethyl]-1-benzothiophene
CID 59545636
N-[(4-aminophenyl)methyl]-4-cyclopentyloxy-2-methylaniline
CID 59230571
N-[(4-aminophenyl)methyl]thiophen-2-amine
CID 115212336
(4-amino-7-methyl-1-benzothiophen-5-yl)methanol
CID 130956430
2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride
CID 70397060
2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126731
4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486426
N-[(4-aminophenyl)methyl]-2-chloro-4-methoxyaniline
CID 115212369
7-methyl-1-benzothiophen-5-amine
CID 90308865
7-tert-butyl-4,5-dimethyl-1-benzothiophene
CID 134487221

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine (CID 59230801) is N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine is Cc1c(NCc2ccc(N)cc2)cc(C)c2sccc12.
What is the InChIKey of N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine?
The InChIKey is AKYBTOWANCOBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-11-9-16(12(2)15-7-8-20-17(11)15)19-10-13-3-5-14(18)6-4-13/h3-9,19H,10,18H2,1-2H3.
What are the key properties of N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine?
N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine has a molecular weight of 282.41 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-4,7-dimethyl-1-benzothiophen-5-amine is sourced from PubChem (CID 59230801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).