1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine

C17H28ClN3 — CID 62546916

IUPAC1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
SMILESCCC(N)C(c1cccc(Cl)c1)N(C)C1CCCN(C)C1
InChIInChI=1S/C17H28ClN3/c1-4-16(19)17(13-7-5-8-14(18)11-13)21(3)15-9-6-10-20(2)12-15/h5,7-8,11,15-17H,4,6,9-10,12,19H2,1-3H3
InChIKeyFAGHAJGUBGFVRU-UHFFFAOYSA-N
MW309.89 g/mol
LogP3.14
Rot. Bonds5

About 1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine

1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine (PubChem CID 62546916) has the molecular formula C17H28ClN3 and a molecular weight of 309.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
PubChem CID62546916
Molecular FormulaC17H28ClN3
Molecular Weight309.89 g/mol
Exact Mass309.20
IUPAC Name1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
SMILESCCC(N)C(c1cccc(Cl)c1)N(C)C1CCCN(C)C1
InChIInChI=1S/C17H28ClN3/c1-4-16(19)17(13-7-5-8-14(18)11-13)21(3)15-9-6-10-20(2)12-15/h5,7-8,11,15-17H,4,6,9-10,12,19H2,1-3H3
InChIKeyFAGHAJGUBGFVRU-UHFFFAOYSA-N
XLogP3.14
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.89
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)propane-1,2-diamine
CID 62547087
1-(3-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
CID 55020028
1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine
CID 63404072
1-N-methyl-1-N-(1-methylpiperidin-3-yl)-1-pyridin-3-ylbutane-1,2-diamine
CID 62546038
1-(2-fluorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
CID 62545323
2-[[2-amino-1-(3-chlorophenyl)butyl]-methylamino]cyclohexan-1-ol
CID 102631632
1-(3-chlorophenyl)-1-N-methyl-1-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine
CID 63206628
1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
CID 62546211
2-N-methyl-2-N-(1-methylpiperidin-3-yl)-1-phenylbutane-1,2-diamine
CID 62546230
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine
CID 65319355
N-methyl-N-(1-methylpiperidin-3-yl)-1-phenylethane-1,2-diamine
CID 62546739
1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
CID 55015474

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine?
The IUPAC name of 1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine (CID 62546916) is 1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine is CCC(N)C(c1cccc(Cl)c1)N(C)C1CCCN(C)C1.
What is the InChIKey of 1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine?
The InChIKey is FAGHAJGUBGFVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-4-16(19)17(13-7-5-8-14(18)11-13)21(3)15-9-6-10-20(2)12-15/h5,7-8,11,15-17H,4,6,9-10,12,19H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine?
1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine has a molecular weight of 309.89 g/mol, XLogP of 3.14, 5 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-(1-methylpiperidin-3-yl)butane-1,2-diamine is sourced from PubChem (CID 62546916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).