N-[(3-bromophenyl)methyl]oxepan-4-amine

C13H18BrNO — CID 65081407

IUPACN-[(3-bromophenyl)methyl]oxepan-4-amine
SMILESBrc1cccc(CNC2CCCOCC2)c1
InChIInChI=1S/C13H18BrNO/c14-12-4-1-3-11(9-12)10-15-13-5-2-7-16-8-6-13/h1,3-4,9,13,15H,2,5-8,10H2
InChIKeyONYLMSUDZBJCSY-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.11
Rot. Bonds3

About N-[(3-bromophenyl)methyl]oxepan-4-amine

N-[(3-bromophenyl)methyl]oxepan-4-amine (PubChem CID 65081407) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]oxepan-4-amine
PubChem CID65081407
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-[(3-bromophenyl)methyl]oxepan-4-amine
SMILESBrc1cccc(CNC2CCCOCC2)c1
InChIInChI=1S/C13H18BrNO/c14-12-4-1-3-11(9-12)10-15-13-5-2-7-16-8-6-13/h1,3-4,9,13,15H,2,5-8,10H2
InChIKeyONYLMSUDZBJCSY-UHFFFAOYSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyloxepan-4-amine
CID 65076712
(4R)-N-[(3-methoxyphenyl)methyl]oxepan-4-amine
CID 124512291
N-[(3-bromophenyl)methyl]azepan-4-amine
CID 103981810
trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine
CID 51041024
3-[(cyclobutylamino)methyl]phenol
CID 62416890
N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine
CID 75499211
N-[(5-bromo-2-chlorophenyl)methyl]oxan-4-amine
CID 115732123
N-[(3-bromophenyl)methyl]-3-(4-fluorophenyl)cyclobutan-1-amine
CID 61401388
N-[(3-bromophenyl)methyl]-1-(2-methylpropyl)piperidin-4-amine
CID 103614655
N-[(3-bromophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 29274544
N-[(3-bromophenyl)methyl]-2-methylcyclohexan-1-amine
CID 43178720
N-[[3-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 63706317

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]oxepan-4-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]oxepan-4-amine (CID 65081407) is N-[(3-bromophenyl)methyl]oxepan-4-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]oxepan-4-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]oxepan-4-amine is Brc1cccc(CNC2CCCOCC2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]oxepan-4-amine?
The InChIKey is ONYLMSUDZBJCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c14-12-4-1-3-11(9-12)10-15-13-5-2-7-16-8-6-13/h1,3-4,9,13,15H,2,5-8,10H2.
What are the key properties of N-[(3-bromophenyl)methyl]oxepan-4-amine?
N-[(3-bromophenyl)methyl]oxepan-4-amine has a molecular weight of 284.20 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]oxepan-4-amine is sourced from PubChem (CID 65081407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).