1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride

C12H21Cl3N2 — CID 50988303

IUPAC1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
SMILESCC(N)CCN(C)Cc1cccc(Cl)c1.Cl.Cl
InChIInChI=1S/C12H19ClN2.2ClH/c1-10(14)6-7-15(2)9-11-4-3-5-12(13)8-11;;/h3-5,8,10H,6-7,9,14H2,1-2H3;2*1H
InChIKeyYHEFYRUAOLAAFH-UHFFFAOYSA-N
MW299.67 g/mol
LogP3.35
Rot. Bonds5

About 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride

1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride (PubChem CID 50988303) has the molecular formula C12H21Cl3N2 and a molecular weight of 299.67 g/mol. Its IUPAC name is 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
PubChem CID50988303
Molecular FormulaC12H21Cl3N2
Molecular Weight299.67 g/mol
Exact Mass298.08
IUPAC Name1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
SMILESCC(N)CCN(C)Cc1cccc(Cl)c1.Cl.Cl
InChIInChI=1S/C12H19ClN2.2ClH/c1-10(14)6-7-15(2)9-11-4-3-5-12(13)8-11;;/h3-5,8,10H,6-7,9,14H2,1-2H3;2*1H
InChIKeyYHEFYRUAOLAAFH-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.67
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
1-N-[(3-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,2-diamine
CID 61417455
5-amino-N-[(3-chlorophenyl)methyl]-N-methylhexanamide
CID 82851613
N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 62554855
1-N-[(3-chlorophenyl)methyl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66452340
3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 61413472
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine
CID 61416986
1-N-methyl-1-N-(naphthalen-2-ylmethyl)butane-1,3-diamine
CID 115199470
2-[(3-chlorophenyl)methyl-methylamino]-N,N-di(propan-2-yl)acetamide
CID 78790298
3-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanamide;hydrochloride
CID 119723003
2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66232590
N-[(3-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 784062

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride?
The IUPAC name of 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride (CID 50988303) is 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride.
What is the SMILES notation for 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride?
The canonical SMILES for 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride is CC(N)CCN(C)Cc1cccc(Cl)c1.Cl.Cl.
What is the InChIKey of 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride?
The InChIKey is YHEFYRUAOLAAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2.2ClH/c1-10(14)6-7-15(2)9-11-4-3-5-12(13)8-11;;/h3-5,8,10H,6-7,9,14H2,1-2H3;2*1H.
What are the key properties of 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride?
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride has a molecular weight of 299.67 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 50988303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).