(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine

C14H16BrNS — CID 81398523

IUPAC(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCc1cc(CN[C@@H](C)c2cccs2)ccc1Br
InChIInChI=1S/C14H16BrNS/c1-10-8-12(5-6-13(10)15)9-16-11(2)14-4-3-7-17-14/h3-8,11,16H,9H2,1-2H3/t11-/m0/s1
InChIKeyDNSHJPOCVUMJFR-NSHDSACASA-N
MW310.26 g/mol
LogP4.67
Rot. Bonds4

About (1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine

(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 81398523) has the molecular formula C14H16BrNS and a molecular weight of 310.26 g/mol. Its IUPAC name is (1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID81398523
Molecular FormulaC14H16BrNS
Molecular Weight310.26 g/mol
Exact Mass309.02
IUPAC Name(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCc1cc(CN[C@@H](C)c2cccs2)ccc1Br
InChIInChI=1S/C14H16BrNS/c1-10-8-12(5-6-13(10)15)9-16-11(2)14-4-3-7-17-14/h3-8,11,16H,9H2,1-2H3/t11-/m0/s1
InChIKeyDNSHJPOCVUMJFR-NSHDSACASA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 83235526
(1S)-N-[(3,5-dimethylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398150
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683372
N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 66472183
(1R)-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-thiophen-2-ylethanamine
CID 107342430
N-benzyl-1-thiophen-2-ylethanamine
CID 43177509
N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43223478
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81373666
(1S)-N-[(3-fluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683392
(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406056
(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81399052
(1S)-N-[(2-methylquinolin-6-yl)methyl]-1-thiophen-2-ylethanamine
CID 105378592

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine (CID 81398523) is (1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine is Cc1cc(CN[C@@H](C)c2cccs2)ccc1Br.
What is the InChIKey of (1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is DNSHJPOCVUMJFR-NSHDSACASA-N. The full InChI is InChI=1S/C14H16BrNS/c1-10-8-12(5-6-13(10)15)9-16-11(2)14-4-3-7-17-14/h3-8,11,16H,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine?
(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 310.26 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 81398523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).