1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide

C16H23BrN2O2 — CID 115444052

IUPAC1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide
SMILESCOc1ccc(Br)cc1NC(=O)C1(CN)CCCCCC1
InChIInChI=1S/C16H23BrN2O2/c1-21-14-7-6-12(17)10-13(14)19-15(20)16(11-18)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11,18H2,1H3,(H,19,20)
InChIKeyTYTQLJNAFFYRJA-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.70
Rot. Bonds4

About 1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide

1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide (PubChem CID 115444052) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide
PubChem CID115444052
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide
SMILESCOc1ccc(Br)cc1NC(=O)C1(CN)CCCCCC1
InChIInChI=1S/C16H23BrN2O2/c1-21-14-7-6-12(17)10-13(14)19-15(20)16(11-18)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11,18H2,1H3,(H,19,20)
InChIKeyTYTQLJNAFFYRJA-UHFFFAOYSA-N
XLogP3.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-methoxybenzamide
CID 115434921
1-(aminomethyl)-N-(2,4-dibromo-5-methoxyphenyl)cyclohexane-1-carboxamide
CID 103413985
1-(aminomethyl)-N-(2,4-dibromophenyl)cycloheptane-1-carboxamide
CID 115443809
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
CID 115437697
1-(aminomethyl)-N-(4-bromo-2-methylphenyl)cyclopentane-1-carboxamide
CID 81484278
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 115453354
N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185194
N-(5-bromo-2-methoxyphenyl)-3-propylpyrrolidine-3-carboxamide
CID 63142369
N-(5-bromo-2-methoxyphenyl)-3-methylpyrrolidine-3-carboxamide
CID 63142327
1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096794
1-(aminomethyl)-N-(2-methoxy-4,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 115182516

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide (CID 115444052) is 1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide is COc1ccc(Br)cc1NC(=O)C1(CN)CCCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide?
The InChIKey is TYTQLJNAFFYRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-21-14-7-6-12(17)10-13(14)19-15(20)16(11-18)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11,18H2,1H3,(H,19,20).
What are the key properties of 1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide?
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide has a molecular weight of 355.28 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 115444052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).