N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine

C15H21Br2NO — CID 29223558

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
SMILESCOc1c(Br)cc(CNC2CCCCCC2)cc1Br
InChIInChI=1S/C15H21Br2NO/c1-19-15-13(16)8-11(9-14(15)17)10-18-12-6-4-2-3-5-7-12/h8-9,12,18H,2-7,10H2,1H3
InChIKeyBXVWSRYYUSOENA-UHFFFAOYSA-N
MW391.15 g/mol
LogP5.03
Rot. Bonds4

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine

N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine (PubChem CID 29223558) has the molecular formula C15H21Br2NO and a molecular weight of 391.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
PubChem CID29223558
Molecular FormulaC15H21Br2NO
Molecular Weight391.15 g/mol
Exact Mass389.00
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
SMILESCOc1c(Br)cc(CNC2CCCCCC2)cc1Br
InChIInChI=1S/C15H21Br2NO/c1-19-15-13(16)8-11(9-14(15)17)10-18-12-6-4-2-3-5-7-12/h8-9,12,18H,2-7,10H2,1H3
InChIKeyBXVWSRYYUSOENA-UHFFFAOYSA-N
XLogP5.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.15
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63454771
1-cyclopropyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]piperidin-4-amine
CID 43612748
N-[(3,5-dibromo-4-cyclopentyloxyphenyl)methyl]cyclopropanamine
CID 107743553
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721583
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 102610287
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 60958120
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743288
1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43775196
4-[(cyclohexylamino)methyl]-2,6-dimethoxyphenol
CID 28609983

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine (CID 29223558) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine is COc1c(Br)cc(CNC2CCCCCC2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine?
The InChIKey is BXVWSRYYUSOENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO/c1-19-15-13(16)8-11(9-14(15)17)10-18-12-6-4-2-3-5-7-12/h8-9,12,18H,2-7,10H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine has a molecular weight of 391.15 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine is sourced from PubChem (CID 29223558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).