2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine

C14H23BrN2O2 — CID 66179643

IUPAC2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine
SMILESCOC(OC)C(C)(CN)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H23BrN2O2/c1-14(10-16,13(18-3)19-4)17(2)9-11-6-5-7-12(15)8-11/h5-8,13H,9-10,16H2,1-4H3
InChIKeyBCPKSDRQRXJMIU-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.22
Rot. Bonds7

About 2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine

2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine (PubChem CID 66179643) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine
PubChem CID66179643
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine
SMILESCOC(OC)C(C)(CN)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H23BrN2O2/c1-14(10-16,13(18-3)19-4)17(2)9-11-6-5-7-12(15)8-11/h5-8,13H,9-10,16H2,1-4H3
InChIKeyBCPKSDRQRXJMIU-UHFFFAOYSA-N
XLogP2.22
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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]-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 61415283
N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine
CID 61415517
4,4-dimethoxy-2-N,2-dimethyl-2-N-[(3-methylphenyl)methyl]butane-1,2-diamine
CID 66180213
1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
CID 81102377
1-(aminomethyl)-N-[(3-bromophenyl)methyl]-3-methoxy-N-methylcyclobutan-1-amine
CID 106821849
1-(3-bromophenyl)-3-methoxy-3-methylbutan-2-amine
CID 79198468
2-N-[(3-bromophenyl)methyl]-2-N,4-dimethylpyridine-2,5-diamine
CID 79173849
1-N-[(3-bromophenyl)methyl]-2-cyclopropyl-1-N-methylpropane-1,2-diamine
CID 61416171
N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine
CID 63471937
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 114285595

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine (CID 66179643) is 2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine is COC(OC)C(C)(CN)N(C)Cc1cccc(Br)c1.
What is the InChIKey of 2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine?
The InChIKey is BCPKSDRQRXJMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c1-14(10-16,13(18-3)19-4)17(2)9-11-6-5-7-12(15)8-11/h5-8,13H,9-10,16H2,1-4H3.
What are the key properties of 2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine?
2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine has a molecular weight of 331.25 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine is sourced from PubChem (CID 66179643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).