1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine

C17H28ClN3 — CID 63206628

IUPAC1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine
SMILESCCC(N)C(c1cccc(Cl)c1)N(C)CCN1CCCC1
InChIInChI=1S/C17H28ClN3/c1-3-16(19)17(14-7-6-8-15(18)13-14)20(2)11-12-21-9-4-5-10-21/h6-8,13,16-17H,3-5,9-12,19H2,1-2H3
InChIKeyYWYFSADBUHZJTK-UHFFFAOYSA-N
MW309.88 g/mol
LogP3.15
Rot. Bonds7

About 1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine

1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine (PubChem CID 63206628) has the molecular formula C17H28ClN3 and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine
PubChem CID63206628
Molecular FormulaC17H28ClN3
Molecular Weight309.88 g/mol
Exact Mass309.20
IUPAC Name1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine
SMILESCCC(N)C(c1cccc(Cl)c1)N(C)CCN1CCCC1
InChIInChI=1S/C17H28ClN3/c1-3-16(19)17(14-7-6-8-15(18)13-14)20(2)11-12-21-9-4-5-10-21/h6-8,13,16-17H,3-5,9-12,19H2,1-2H3
InChIKeyYWYFSADBUHZJTK-UHFFFAOYSA-N
XLogP3.15
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-amino-1-(3-chlorophenyl)butyl]-methylamino]-N-methylpropanamide
CID 106914505
1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
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1-(3-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
CID 55020028
3-(azocan-1-yl)-1-(3-chlorophenyl)propan-1-amine
CID 62629736
2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine
CID 63206567
2-[[2-amino-1-(3-chlorophenyl)butyl]-methylamino]cyclohexan-1-ol
CID 102631632
1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine
CID 63404072
1-N-butyl-1-(3-chlorophenyl)-1-N-methylpropane-1,2-diamine
CID 55019737
1-(4-chlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 63206890
2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-amine
CID 44828758
3-[[2-amino-1-(3-fluorophenyl)butyl]-methylamino]propan-1-ol
CID 114230118
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 114453406

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine?
The IUPAC name of 1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine (CID 63206628) is 1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine is CCC(N)C(c1cccc(Cl)c1)N(C)CCN1CCCC1.
What is the InChIKey of 1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine?
The InChIKey is YWYFSADBUHZJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-3-16(19)17(14-7-6-8-15(18)13-14)20(2)11-12-21-9-4-5-10-21/h6-8,13,16-17H,3-5,9-12,19H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine?
1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine has a molecular weight of 309.88 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine is sourced from PubChem (CID 63206628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).