N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine

C18H31ClN2 — CID 63495152

IUPACN-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine
SMILESCCC(C)(CNC(C)(C)C)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C18H31ClN2/c1-7-18(5,13-20-17(2,3)4)14-21(6)12-15-9-8-10-16(19)11-15/h8-11,20H,7,12-14H2,1-6H3
InChIKeyRATWTOWSSYQBCQ-UHFFFAOYSA-N
MW310.91 g/mol
LogP4.58
Rot. Bonds7

About N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine

N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine (PubChem CID 63495152) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine
PubChem CID63495152
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC NameN-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine
SMILESCCC(C)(CNC(C)(C)C)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C18H31ClN2/c1-7-18(5,13-20-17(2,3)4)14-21(6)12-15-9-8-10-16(19)11-15/h8-11,20H,7,12-14H2,1-6H3
InChIKeyRATWTOWSSYQBCQ-UHFFFAOYSA-N
XLogP4.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.91
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N'-tert-butyl-2-ethyl-N,2-dimethylpropane-1,3-diamine
CID 62262100
N-tert-butyl-2-ethyl-N'-[(4-fluorophenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 62271540
1-N-[(3-chlorophenyl)methyl]-2-ethyl-1-N-methylbutane-1,2-diamine
CID 79812657
N-tert-butyl-N'-[(3-chlorophenyl)methyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103069606
1-N-[(3-chlorophenyl)methyl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66452340
N-[(3-bromophenyl)methyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine
CID 63494839
N-tert-butyl-2-ethyl-N',2-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine
CID 62255918
N-tert-butyl-2-ethyl-N'-(3-fluorophenyl)-N',2-dimethylpropane-1,3-diamine
CID 63495763
N-tert-butyl-N',2-dimethyl-2-propyl-N'-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 62256830
N-cyclopropyl-2-ethyl-N'-[(3-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 62271920
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62418750
N-[(3-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 784062

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine?
The IUPAC name of N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine (CID 63495152) is N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine?
The canonical SMILES for N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine is CCC(C)(CNC(C)(C)C)CN(C)Cc1cccc(Cl)c1.
What is the InChIKey of N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine?
The InChIKey is RATWTOWSSYQBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-7-18(5,13-20-17(2,3)4)14-21(6)12-15-9-8-10-16(19)11-15/h8-11,20H,7,12-14H2,1-6H3.
What are the key properties of N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine?
N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine has a molecular weight of 310.91 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-[(3-chlorophenyl)methyl]-2-ethyl-N',2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 63495152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).