N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine

C18H31ClN2 — CID 63494918

IUPACN-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCNCC(C)(CC)CN(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C18H31ClN2/c1-6-11-20-13-18(4,7-2)14-21(5)15(3)16-9-8-10-17(19)12-16/h8-10,12,15,20H,6-7,11,13-14H2,1-5H3
InChIKeyNRASZXZQMKAYBW-UHFFFAOYSA-N
MW310.91 g/mol
LogP4.75
Rot. Bonds9

About N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine

N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine (PubChem CID 63494918) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine
PubChem CID63494918
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCNCC(C)(CC)CN(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C18H31ClN2/c1-6-11-20-13-18(4,7-2)14-21(5)15(3)16-9-8-10-17(19)12-16/h8-10,12,15,20H,6-7,11,13-14H2,1-5H3
InChIKeyNRASZXZQMKAYBW-UHFFFAOYSA-N
XLogP4.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,N',2-trimethylpropane-1,3-diamine
CID 62985407
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
2-ethyl-N,2-dimethyl-N'-propyl-N-(1-thiophen-2-ylethyl)propane-1,3-diamine
CID 62257313
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
CID 103070461
3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
CID 62984348
N-[1-(4-chlorophenyl)ethyl]-N,2,2-trimethyl-N'-propylpropane-1,3-diamine
CID 62984708
4-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66455428
1-N-[1-(3-chlorophenyl)ethyl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66452152
N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine
CID 63503143
3-(3-chlorophenyl)-N-propylbutan-1-amine
CID 81019397
4-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylbutan-2-ol
CID 79326810
2-ethyl-N,2-dimethyl-N-phenyl-N'-propylpropane-1,3-diamine
CID 62261498

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine (CID 63494918) is N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine is CCCNCC(C)(CC)CN(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine?
The InChIKey is NRASZXZQMKAYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-6-11-20-13-18(4,7-2)14-21(5)15(3)16-9-8-10-17(19)12-16/h8-10,12,15,20H,6-7,11,13-14H2,1-5H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine?
N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine has a molecular weight of 310.91 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 63494918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).