1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine

C16H26BrN3O — CID 79303265

IUPAC1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)CC2CCCN2C)cc1Br
InChIInChI=1S/C16H26BrN3O/c1-19-8-4-5-13(19)11-20(2)15(10-18)12-6-7-16(21-3)14(17)9-12/h6-7,9,13,15H,4-5,8,10-11,18H2,1-3H3
InChIKeySAACFZVVRWDYIP-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.48
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine

1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine (PubChem CID 79303265) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
PubChem CID79303265
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)CC2CCCN2C)cc1Br
InChIInChI=1S/C16H26BrN3O/c1-19-8-4-5-13(19)11-20(2)15(10-18)12-6-7-16(21-3)14(17)9-12/h6-7,9,13,15H,4-5,8,10-11,18H2,1-3H3
InChIKeySAACFZVVRWDYIP-UHFFFAOYSA-N
XLogP2.48
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
CID 63631391
1-(3-bromo-4-methoxyphenyl)-N-(cyclohexylmethyl)-N-methylethane-1,2-diamine
CID 61444308
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine
CID 55258429
1-(4-ethylphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303979
1-(3-ethoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303043
1-(3,5-dimethylphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303428
2-methoxy-4-[1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]phenol
CID 82983747
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-propan-2-ylethane-1,2-diamine
CID 54905229
N-(cyclobutylmethyl)-1-(3,4-dibromophenyl)-N-methylethane-1,2-diamine
CID 114077367
1-(4-methoxy-3-methylphenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 63275627
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 81059413
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 54904858

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine (CID 79303265) is 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine is COc1ccc(C(CN)N(C)CC2CCCN2C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is SAACFZVVRWDYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-19-8-4-5-13(19)11-20(2)15(10-18)12-6-7-16(21-3)14(17)9-12/h6-7,9,13,15H,4-5,8,10-11,18H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine?
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 356.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 79303265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).