1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine

C18H31ClN2 — CID 79058576

IUPAC1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine
SMILESCCCNC(c1cccc(Cl)c1)C(C)(CC)N(CC)CC
InChIInChI=1S/C18H31ClN2/c1-6-13-20-17(15-11-10-12-16(19)14-15)18(5,7-2)21(8-3)9-4/h10-12,14,17,20H,6-9,13H2,1-5H3
InChIKeyQYUADFAQDGEWFC-UHFFFAOYSA-N
MW310.91 g/mol
LogP4.89
Rot. Bonds9

About 1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine

1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine (PubChem CID 79058576) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine
PubChem CID79058576
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine
SMILESCCCNC(c1cccc(Cl)c1)C(C)(CC)N(CC)CC
InChIInChI=1S/C18H31ClN2/c1-6-13-20-17(15-11-10-12-16(19)14-15)18(5,7-2)21(8-3)9-4/h10-12,14,17,20H,6-9,13H2,1-5H3
InChIKeyQYUADFAQDGEWFC-UHFFFAOYSA-N
XLogP4.89
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 ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N,2-N-diethyl-2-methyl-1-(5-methylthiophen-3-yl)-1-N-propylbutane-1,2-diamine
CID 79068762
1-(3-chlorophenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 63411991
N-[(3-chlorophenyl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 43625480
4-(3-chlorophenyl)-N-propylpentan-2-amine
CID 64721439
1-(2,5-dichlorophenyl)-1-N,2-N,2-N-triethyl-2-methylbutane-1,2-diamine
CID 79058545
N,N-diethyl-1-(3-ethylphenyl)-1-hydrazinyl-2-methylbutan-2-amine
CID 105240787
1-(3-chlorophenyl)-N'-ethyl-N'-propan-2-yl-N-propylpropane-1,3-diamine
CID 63483276
2-N,2-N,2-trimethyl-1-(4-propan-2-ylphenyl)-1-N-propylbutane-1,2-diamine
CID 79057289
2-N,2-N-diethyl-1-(3-methoxyphenyl)-1-N,2-dimethylbutane-1,2-diamine
CID 79068906
N-[1-(3-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460838
N-[1-(3-chlorophenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 79575629
N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine
CID 63494918

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine?
The IUPAC name of 1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine (CID 79058576) is 1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine is CCCNC(c1cccc(Cl)c1)C(C)(CC)N(CC)CC.
What is the InChIKey of 1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine?
The InChIKey is QYUADFAQDGEWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-6-13-20-17(15-11-10-12-16(19)14-15)18(5,7-2)21(8-3)9-4/h10-12,14,17,20H,6-9,13H2,1-5H3.
What are the key properties of 1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine?
1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine has a molecular weight of 310.91 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-N,2-N-diethyl-2-methyl-1-N-propylbutane-1,2-diamine is sourced from PubChem (CID 79058576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).