1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine

C17H29ClN2O — CID 79698267

IUPAC1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine
SMILESCCNC(c1ccc(Cl)c(OC)c1)C(CC)(CC)N(C)C
InChIInChI=1S/C17H29ClN2O/c1-7-17(8-2,20(4)5)16(19-9-3)13-10-11-14(18)15(12-13)21-6/h10-12,16,19H,7-9H2,1-6H3
InChIKeyKPNPHULADBUDIG-UHFFFAOYSA-N
MW312.89 g/mol
LogP4.12
Rot. Bonds8

About 1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine

1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine (PubChem CID 79698267) has the molecular formula C17H29ClN2O and a molecular weight of 312.89 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine
PubChem CID79698267
Molecular FormulaC17H29ClN2O
Molecular Weight312.89 g/mol
Exact Mass312.20
IUPAC Name1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine
SMILESCCNC(c1ccc(Cl)c(OC)c1)C(CC)(CC)N(C)C
InChIInChI=1S/C17H29ClN2O/c1-7-17(8-2,20(4)5)16(19-9-3)13-10-11-14(18)15(12-13)21-6/h10-12,16,19H,7-9H2,1-6H3
InChIKeyKPNPHULADBUDIG-UHFFFAOYSA-N
XLogP4.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine with MolForge

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Related Compounds

1-(4-chloro-3-methoxyphenyl)-1-N,2-N,2-N,2-tetramethylbutane-1,2-diamine
CID 79700151
1-(5-chloro-2-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine
CID 79058856
1-(3,4-dichlorophenyl)-2-ethyl-1-N,2-N,2-N-trimethylbutane-1,2-diamine
CID 79061036
1-(4-chloro-3-methoxyphenyl)-N-ethyl-4-methoxy-3-methylbutan-1-amine
CID 105164508
N-[(4-chloro-3-methoxyphenyl)-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 105007145
N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine
CID 105006994
1-(3,4-dimethoxyphenyl)-1-hydrazinyl-N,N,2-trimethylbutan-2-amine
CID 105240484
N-[(4-chloro-3-methoxyphenyl)-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105164576
N-[(4-chloro-3-methoxyphenyl)-(3-methyloxolan-2-yl)methyl]ethanamine
CID 105006959
N-[(4-chloro-3-methoxyphenyl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 105006810
1-(4-chloro-3-methoxyphenyl)-2-methoxy-2-methylbutan-1-ol
CID 116751889
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine (CID 79698267) is 1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine is CCNC(c1ccc(Cl)c(OC)c1)C(CC)(CC)N(C)C.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine?
The InChIKey is KPNPHULADBUDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O/c1-7-17(8-2,20(4)5)16(19-9-3)13-10-11-14(18)15(12-13)21-6/h10-12,16,19H,7-9H2,1-6H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine?
1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine has a molecular weight of 312.89 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine is sourced from PubChem (CID 79698267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).