N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine

C13H21ClN2O — CID 115197783

IUPACN'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
SMILESCCOc1ccc(N(C)CCCNC)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-4-17-13-7-6-11(10-12(13)14)16(3)9-5-8-15-2/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyHORNTDMMUYBMNW-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.78
Rot. Bonds7

About N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine

N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine (PubChem CID 115197783) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
PubChem CID115197783
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
SMILESCCOc1ccc(N(C)CCCNC)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-4-17-13-7-6-11(10-12(13)14)16(3)9-5-8-15-2/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyHORNTDMMUYBMNW-UHFFFAOYSA-N
XLogP2.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(4-ethoxy-3-methylphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 115197781
N'-(4-ethoxy-3-methylphenyl)-N,N'-dimethylbutane-1,4-diamine
CID 115201808
5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one
CID 115236354
(3-chloro-4-ethoxy-N-methylanilino)methanethiol
CID 115227766
3-(3-chloro-4-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866526
3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
CID 115224695
N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine
CID 115201775
4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid
CID 115218534
1-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116948562
3,4-diethoxy-N-[3-(4-methoxy-N-methylanilino)propyl]benzamide
CID 100535556
3-(3,4-dichloro-N-methylanilino)propan-1-ol
CID 82116339
1-bromo-1-(3-chloro-4-ethoxyphenyl)-N,N-dimethylmethanamine
CID 116915052

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine?
The IUPAC name of N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine (CID 115197783) is N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine is CCOc1ccc(N(C)CCCNC)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine?
The InChIKey is HORNTDMMUYBMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-4-17-13-7-6-11(10-12(13)14)16(3)9-5-8-15-2/h6-7,10,15H,4-5,8-9H2,1-3H3.
What are the key properties of N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine?
N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 115197783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).