N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine

C14H21BrN2O — CID 103981751

IUPACN-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine
SMILESCOCc1c(Br)cccc1NC1CCCNCC1
InChIInChI=1S/C14H21BrN2O/c1-18-10-12-13(15)5-2-6-14(12)17-11-4-3-8-16-9-7-11/h2,5-6,11,16-17H,3-4,7-10H2,1H3
InChIKeyYRHRXEQPLLERPT-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.15
Rot. Bonds4

About N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine

N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine (PubChem CID 103981751) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine.

Molecular Properties

Compound NameN-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine
PubChem CID103981751
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine
SMILESCOCc1c(Br)cccc1NC1CCCNCC1
InChIInChI=1S/C14H21BrN2O/c1-18-10-12-13(15)5-2-6-14(12)17-11-4-3-8-16-9-7-11/h2,5-6,11,16-17H,3-4,7-10H2,1H3
InChIKeyYRHRXEQPLLERPT-UHFFFAOYSA-N
XLogP3.15
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine
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N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
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2-(azepan-4-ylamino)-6-bromobenzamide
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N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine
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CID 64762886
N-[3-bromo-2-(methoxymethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine
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N-[3-bromo-2-(methoxymethyl)phenyl]-5-chloro-2,3-dihydro-1H-inden-2-amine
CID 115348973
N-(2-bromo-4-methylphenyl)azepan-4-amine
CID 103980363
2-[3-bromo-2-(methoxymethyl)anilino]-N-cyclohexylacetamide
CID 61168560
2-[3-bromo-2-(methoxymethyl)anilino]-N-cyclopentylpropanamide
CID 61165998
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CID 103981509

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine?
The IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine (CID 103981751) is N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine.
What is the SMILES notation for N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine?
The canonical SMILES for N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine is COCc1c(Br)cccc1NC1CCCNCC1.
What is the InChIKey of N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine?
The InChIKey is YRHRXEQPLLERPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-18-10-12-13(15)5-2-6-14(12)17-11-4-3-8-16-9-7-11/h2,5-6,11,16-17H,3-4,7-10H2,1H3.
What are the key properties of N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine?
N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine has a molecular weight of 313.24 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine is sourced from PubChem (CID 103981751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).