N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C17H29ClN2O2 — CID 119126501

IUPACN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc(CNCCN(C(C)C)C(C)C)c(Cl)c1OC
InChIInChI=1S/C17H29ClN2O2/c1-12(2)20(13(3)4)10-9-19-11-14-7-8-15(21-5)17(22-6)16(14)18/h7-8,12-13,19H,9-11H2,1-6H3
InChIKeyONJTXYULPMQLMT-UHFFFAOYSA-N
MW328.88 g/mol
LogP3.57
Rot. Bonds9

About N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 119126501) has the molecular formula C17H29ClN2O2 and a molecular weight of 328.88 g/mol. Its IUPAC name is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID119126501
Molecular FormulaC17H29ClN2O2
Molecular Weight328.88 g/mol
Exact Mass328.19
IUPAC NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc(CNCCN(C(C)C)C(C)C)c(Cl)c1OC
InChIInChI=1S/C17H29ClN2O2/c1-12(2)20(13(3)4)10-9-19-11-14-7-8-15(21-5)17(22-6)16(14)18/h7-8,12-13,19H,9-11H2,1-6H3
InChIKeyONJTXYULPMQLMT-UHFFFAOYSA-N
XLogP3.57
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.88
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115617490
N'-methyl-N'-propan-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 62635743
N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 63627447
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63625363
N-[(2-methoxy-5-methylphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43406710
1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630589
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
CID 83210615
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 119126653
tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103740129
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664419

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 119126501) is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is COc1ccc(CNCCN(C(C)C)C(C)C)c(Cl)c1OC.
What is the InChIKey of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is ONJTXYULPMQLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O2/c1-12(2)20(13(3)4)10-9-19-11-14-7-8-15(21-5)17(22-6)16(14)18/h7-8,12-13,19H,9-11H2,1-6H3.
What are the key properties of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 328.88 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 119126501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).