N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine

C13H17BrClNO — CID 83235438

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine
SMILESClc1ccc(CNCC2CCCOC2)cc1Br
InChIInChI=1S/C13H17BrClNO/c14-12-6-10(3-4-13(12)15)7-16-8-11-2-1-5-17-9-11/h3-4,6,11,16H,1-2,5,7-9H2
InChIKeyYPDMKYCHWMJJAQ-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.62
Rot. Bonds4

About N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine

N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine (PubChem CID 83235438) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine
PubChem CID83235438
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine
SMILESClc1ccc(CNCC2CCCOC2)cc1Br
InChIInChI=1S/C13H17BrClNO/c14-12-6-10(3-4-13(12)15)7-16-8-11-2-1-5-17-9-11/h3-4,6,11,16H,1-2,5,7-9H2
InChIKeyYPDMKYCHWMJJAQ-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906440
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906123
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxan-3-yl)methanamine
CID 54906782
N-[(4-cyclopropylphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 79978645
2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline
CID 107814501
1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 55147927
N-(furan-3-ylmethyl)-1-(oxan-3-yl)methanamine
CID 63001698
5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline
CID 63740223
2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol
CID 61392158
N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline
CID 61019907
N-[(4-chlorothiophen-2-yl)methyl]-1-(oxan-3-yl)methanamine
CID 79419740
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 61019678

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine (CID 83235438) is N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine is Clc1ccc(CNCC2CCCOC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine?
The InChIKey is YPDMKYCHWMJJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c14-12-6-10(3-4-13(12)15)7-16-8-11-2-1-5-17-9-11/h3-4,6,11,16H,1-2,5,7-9H2.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine?
N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine has a molecular weight of 318.64 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine is sourced from PubChem (CID 83235438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).