1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine

C12H19BrN2O — CID 81102377

IUPAC1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
SMILESCOCC(N)CN(C)Cc1cccc(Br)c1
InChIInChI=1S/C12H19BrN2O/c1-15(8-12(14)9-16-2)7-10-4-3-5-11(13)6-10/h3-6,12H,7-9,14H2,1-2H3
InChIKeyDPDLOXZWVOICKK-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.85
Rot. Bonds6

About 1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine

1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine (PubChem CID 81102377) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
PubChem CID81102377
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
SMILESCOCC(N)CN(C)Cc1cccc(Br)c1
InChIInChI=1S/C12H19BrN2O/c1-15(8-12(14)9-16-2)7-10-4-3-5-11(13)6-10/h3-6,12H,7-9,14H2,1-2H3
InChIKeyDPDLOXZWVOICKK-UHFFFAOYSA-N
XLogP1.85
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(3-bromophenyl)methyl]-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929581
3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 115241775
1-[(3-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416066
4-methoxy-1-N-methyl-1-N-[(3-methylphenyl)methyl]butane-1,2-diamine
CID 55080874
3-methoxy-1-N-methyl-1-N-(thiophen-3-ylmethyl)propane-1,2-diamine
CID 81101740
N-[(3-bromophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 55136782
1-N-[(4-chlorophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
CID 81102122
2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 80691818
2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690565
5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline
CID 61415802
N'-[(3-bromophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61415516
N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55014212

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine (CID 81102377) is 1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine is COCC(N)CN(C)Cc1cccc(Br)c1.
What is the InChIKey of 1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine?
The InChIKey is DPDLOXZWVOICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-15(8-12(14)9-16-2)7-10-4-3-5-11(13)6-10/h3-6,12H,7-9,14H2,1-2H3.
What are the key properties of 1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine?
1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine has a molecular weight of 287.20 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 81102377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).