N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine

C12H19ClN2 — CID 17215378

IUPACN'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C12H19ClN2/c1-2-14-8-3-9-15-10-11-4-6-12(13)7-5-11/h4-7,14-15H,2-3,8-10H2,1H3
InChIKeyPGRVVZXHWUUIJE-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.43
Rot. Bonds7

About N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine

N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine (PubChem CID 17215378) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
PubChem CID17215378
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC NameN'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C12H19ClN2/c1-2-14-8-3-9-15-10-11-4-6-12(13)7-5-11/h4-7,14-15H,2-3,8-10H2,1H3
InChIKeyPGRVVZXHWUUIJE-UHFFFAOYSA-N
XLogP2.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215667
3-[(4-chlorophenyl)methylamino]propan-1-ol;hydrochloride
CID 47000639
N-[(4-chlorophenyl)methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17206437
2-(4-chlorophenyl)-N-ethylethanamine;hydrochloride
CID 69026677
N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 29031068
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
4-[(4-chlorophenyl)methylamino]butanamide
CID 60865007
N-[(4-chlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17206435
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494
4-[(4-chlorophenyl)methylamino]-N,N-dimethylbutanamide
CID 54941099
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine (CID 17215378) is N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine is CCNCCCNCc1ccc(Cl)cc1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine?
The InChIKey is PGRVVZXHWUUIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-2-14-8-3-9-15-10-11-4-6-12(13)7-5-11/h4-7,14-15H,2-3,8-10H2,1H3.
What are the key properties of N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine?
N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine has a molecular weight of 226.75 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 17215378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).