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

C12H19ClN2 — CID 61413472

IUPAC3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
SMILESCC(CCN)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H19ClN2/c1-10(6-7-14)15(2)9-11-4-3-5-12(13)8-11/h3-5,8,10H,6-7,9,14H2,1-2H3
InChIKeyPOEKJWBUSVCREI-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.51
Rot. Bonds5

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

3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine (PubChem CID 61413472) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
PubChem CID61413472
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
SMILESCC(CCN)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H19ClN2/c1-10(6-7-14)15(2)9-11-4-3-5-12(13)8-11/h3-5,8,10H,6-7,9,14H2,1-2H3
InChIKeyPOEKJWBUSVCREI-UHFFFAOYSA-N
XLogP2.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[(3-chlorophenyl)methyl]-4-N-methylpentane-1,4-diamine
CID 62431023
2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine
CID 61413099
3-N-[(2,4-dichlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040409
4-N-[(3-chlorophenyl)methyl]-1-N-cyclopropyl-4-N-methylpentane-1,4-diamine
CID 62431547
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
CID 50988303
3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 63225677
N'-[(3-chlorophenyl)methyl]-N'-methyl-2-propylpropane-1,3-diamine
CID 65232580
ethyl 2-[(3-chlorophenyl)methyl-methylamino]pentanoate
CID 78994299
2-N-[(3-chlorophenyl)methyl]-2-N-methyl-1-N-(2-methylpropyl)pentane-1,2-diamine
CID 83054284
3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 105402870
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine
CID 55022248
2-N-[(3-chlorophenyl)methyl]-2-ethyl-2-N-methylbutane-1,2-diamine
CID 61413520

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine (CID 61413472) is 3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine is CC(CCN)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine?
The InChIKey is POEKJWBUSVCREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-10(6-7-14)15(2)9-11-4-3-5-12(13)8-11/h3-5,8,10H,6-7,9,14H2,1-2H3.
What are the key properties of 3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine?
3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine has a molecular weight of 226.75 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 61413472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).