(1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine

C16H24BrN — CID 81388696

IUPAC(1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine
SMILESC[C@H](NCc1cccc(Br)c1)C1CCCCCC1
InChIInChI=1S/C16H24BrN/c1-13(15-8-4-2-3-5-9-15)18-12-14-7-6-10-16(17)11-14/h6-7,10-11,13,15,18H,2-5,8-9,12H2,1H3/t13-/m0/s1
InChIKeyUNQORQVSPZITQP-ZDUSSCGKSA-N
MW310.28 g/mol
LogP4.90
Rot. Bonds4

About (1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine

(1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine (PubChem CID 81388696) has the molecular formula C16H24BrN and a molecular weight of 310.28 g/mol. Its IUPAC name is (1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine
PubChem CID81388696
Molecular FormulaC16H24BrN
Molecular Weight310.28 g/mol
Exact Mass309.11
IUPAC Name(1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine
SMILESC[C@H](NCc1cccc(Br)c1)C1CCCCCC1
InChIInChI=1S/C16H24BrN/c1-13(15-8-4-2-3-5-9-15)18-12-14-7-6-10-16(17)11-14/h6-7,10-11,13,15,18H,2-5,8-9,12H2,1H3/t13-/m0/s1
InChIKeyUNQORQVSPZITQP-ZDUSSCGKSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-N-[(3-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81387900
N-[(3-bromophenyl)methyl]-1-cyclobutylethanamine
CID 115714631
(1S)-1-cycloheptyl-N-[(3-cyclopropylphenyl)methyl]ethanamine
CID 81391460
(1S)-N-[(3-chlorophenyl)methyl]-1-cycloheptylethanamine
CID 81388927
(1R)-N-[(4-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81384290
2-[(3-bromophenyl)methylamino]-N-cyclohexylpropanamide
CID 61401079
(1S)-1-cyclohexyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 81387045
(1S)-1-cycloheptyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 81390552
(1R)-1-cycloheptyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 81392096
(1S)-1-cycloheptyl-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 81390243
1-cyclohexyl-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 63476778
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-cycloheptylethanamine
CID 81392983

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine?
The IUPAC name of (1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine (CID 81388696) is (1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine.
What is the SMILES notation for (1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine?
The canonical SMILES for (1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine is C[C@H](NCc1cccc(Br)c1)C1CCCCCC1.
What is the InChIKey of (1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine?
The InChIKey is UNQORQVSPZITQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24BrN/c1-13(15-8-4-2-3-5-9-15)18-12-14-7-6-10-16(17)11-14/h6-7,10-11,13,15,18H,2-5,8-9,12H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine?
(1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine has a molecular weight of 310.28 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine is sourced from PubChem (CID 81388696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).