3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine

C18H28BrNO — CID 65326445

IUPAC3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine
SMILESCCCNC1CCCCC(Cc2cc(OC)ccc2Br)C1
InChIInChI=1S/C18H28BrNO/c1-3-10-20-16-7-5-4-6-14(12-16)11-15-13-17(21-2)8-9-18(15)19/h8-9,13-14,16,20H,3-7,10-12H2,1-2H3
InChIKeyYRWXXFUCLZZMBV-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.95
Rot. Bonds6

About 3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine

3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine (PubChem CID 65326445) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine
PubChem CID65326445
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine
SMILESCCCNC1CCCCC(Cc2cc(OC)ccc2Br)C1
InChIInChI=1S/C18H28BrNO/c1-3-10-20-16-7-5-4-6-14(12-16)11-15-13-17(21-2)8-9-18(15)19/h8-9,13-14,16,20H,3-7,10-12H2,1-2H3
InChIKeyYRWXXFUCLZZMBV-UHFFFAOYSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-amine
CID 65326004
3-[(5-fluoro-2-methylphenyl)methyl]-N-propylcycloheptan-1-amine
CID 105375525
3-[2-(4-methoxyphenyl)ethyl]-N-propylcyclohexan-1-amine
CID 65441665
N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-N-propylcyclohexan-1-amine
CID 10358996
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
3-(2-fluoro-4-methoxyphenyl)-N-propylcyclohexan-1-amine
CID 103396741
N-[2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627452
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 65322924
2-[(2-bromo-5-methoxyphenyl)methyl]-4-methylcyclohexan-1-amine
CID 65323362
N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81027318
2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one
CID 65323404

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine (CID 65326445) is 3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine is CCCNC1CCCCC(Cc2cc(OC)ccc2Br)C1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine?
The InChIKey is YRWXXFUCLZZMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-3-10-20-16-7-5-4-6-14(12-16)11-15-13-17(21-2)8-9-18(15)19/h8-9,13-14,16,20H,3-7,10-12H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine?
3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine has a molecular weight of 354.33 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine is sourced from PubChem (CID 65326445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).