1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine

C14H23ClN2 — CID 79812657

IUPAC1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine
SMILESCCC(N)(CC)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H23ClN2/c1-4-14(16,5-2)11-17(3)10-12-7-6-8-13(15)9-12/h6-9H,4-5,10-11,16H2,1-3H3
InChIKeySPTSCYLGMBUQFP-UHFFFAOYSA-N
MW254.81 g/mol
LogP3.29
Rot. Bonds6

About 1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine

1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine (PubChem CID 79812657) has the molecular formula C14H23ClN2 and a molecular weight of 254.81 g/mol. Its IUPAC name is 1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine
PubChem CID79812657
Molecular FormulaC14H23ClN2
Molecular Weight254.81 g/mol
Exact Mass254.15
IUPAC Name1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine
SMILESCCC(N)(CC)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H23ClN2/c1-4-14(16,5-2)11-17(3)10-12-7-6-8-13(15)9-12/h6-9H,4-5,10-11,16H2,1-3H3
InChIKeySPTSCYLGMBUQFP-UHFFFAOYSA-N
XLogP3.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.81
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(3-chlorophenyl)methyl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66452340
N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine
CID 63495152
2-N-[(3-chlorophenyl)methyl]-2-ethyl-2-N-methylbutane-1,2-diamine
CID 61413520
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine
CID 61416986
2-ethyl-1-N-methyl-1-N-(pyridin-3-ylmethyl)butane-1,2-diamine
CID 79813886
N-[(3-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 784062
N'-[(3-chlorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
CID 65247254
N-[(3-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 63456654
2-[(3-chlorophenyl)methyl-methylamino]acetonitrile
CID 60699809
(2R)-1-[(3-chlorophenyl)methyl-methylamino]butan-2-ol
CID 111487359
1-N-[(3-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,2-diamine
CID 61417455
N'-[(3-chlorophenyl)methyl]-N'-methyl-2-propylpropane-1,3-diamine
CID 65232580

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine?
The IUPAC name of 1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine (CID 79812657) is 1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine is CCC(N)(CC)CN(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine?
The InChIKey is SPTSCYLGMBUQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2/c1-4-14(16,5-2)11-17(3)10-12-7-6-8-13(15)9-12/h6-9H,4-5,10-11,16H2,1-3H3.
What are the key properties of 1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine?
1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine has a molecular weight of 254.81 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine is sourced from PubChem (CID 79812657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).