N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine

C13H21ClN2 — CID 23557495

IUPACN-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine
SMILESCCN(CC)CCC(NCl)c1ccccc1
InChIInChI=1S/C13H21ClN2/c1-3-16(4-2)11-10-13(15-14)12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3
InChIKeyLSKITIDPNSOLBQ-UHFFFAOYSA-N
MW240.78 g/mol
LogP3.20
Rot. Bonds7

About N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine

N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine (PubChem CID 23557495) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine
PubChem CID23557495
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC NameN-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine
SMILESCCN(CC)CCC(NCl)c1ccccc1
InChIInChI=1S/C13H21ClN2/c1-3-16(4-2)11-10-13(15-14)12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3
InChIKeyLSKITIDPNSOLBQ-UHFFFAOYSA-N
XLogP3.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-N',N'-diethyl-N-methylpropane-1,3-diamine
CID 62643562
N'-ethyl-N-methyl-1-phenyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 62612946
N,N',N'-triethyl-1-phenylethane-1,2-diamine
CID 60695169
2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride
CID 117067436
N,N-diethyl-3-hydrazinyl-3-(3-methylphenyl)propan-1-amine
CID 105244054
1-N,1-N-diethyl-3-N-phenylbutane-1,3-diamine
CID 23009471
2-[chloro(phenyl)methoxy]-N,N-diethylethanamine
CID 70132792
N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine
CID 167894030
3-[5-(diethylamino)pentan-2-ylamino]-3-phenylpropanenitrile
CID 62780546
N,N',N'-triethyl-1-(3-fluorophenyl)propane-1,3-diamine
CID 62644081
N-methyl-1-phenyl-N',N'-bis(prop-2-enyl)propane-1,3-diamine
CID 55094933
N'-ethyl-N'-methyl-1-phenyl-N-propylpropane-1,3-diamine
CID 62611599

Frequently Asked Questions

What is the IUPAC name of N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine?
The IUPAC name of N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine (CID 23557495) is N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine.
What is the SMILES notation for N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine?
The canonical SMILES for N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine is CCN(CC)CCC(NCl)c1ccccc1.
What is the InChIKey of N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine?
The InChIKey is LSKITIDPNSOLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-3-16(4-2)11-10-13(15-14)12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3.
What are the key properties of N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine?
N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine has a molecular weight of 240.78 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine is sourced from PubChem (CID 23557495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).