2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C18H31N3 — CID 103190010

IUPAC2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ccc(CNC2CC2)c(C)c1)C(C)CN(C)C
InChIInChI=1S/C18H31N3/c1-6-21(15(3)13-20(4)5)18-10-7-16(14(2)11-18)12-19-17-8-9-17/h7,10-11,15,17,19H,6,8-9,12-13H2,1-5H3
InChIKeyWVRJVHHDGRFOAE-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.02
Rot. Bonds8

About 2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103190010) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103190010
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ccc(CNC2CC2)c(C)c1)C(C)CN(C)C
InChIInChI=1S/C18H31N3/c1-6-21(15(3)13-20(4)5)18-10-7-16(14(2)11-18)12-19-17-8-9-17/h7,10-11,15,17,19H,6,8-9,12-13H2,1-5H3
InChIKeyWVRJVHHDGRFOAE-UHFFFAOYSA-N
XLogP3.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(cyclopropylamino)methyl]-N-ethyl-N,3-dimethylaniline
CID 62136200
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(2-methylpropyl)aniline
CID 62134168
4-[(cyclopropylamino)methyl]-N-(1-methoxypropan-2-yl)-N,3-dimethylaniline
CID 62135055
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(3-methylbutyl)aniline
CID 62135574
N-cyclopropyl-4-[(cyclopropylamino)methyl]-3-methyl-N-(3-methylbutyl)aniline
CID 78944932
N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline
CID 55039009
4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 62129967
2-N-[5-chloro-4-[(cyclopropylamino)methyl]-2-pyridinyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103191574
2-N-[5-bromo-3-[(cyclopropylamino)methyl]-2-pyridinyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103191503
2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 114064478
N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine
CID 55038774
N-ethyl-3-methyl-N-propan-2-yl-4-(propylaminomethyl)aniline
CID 62134332

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 103190010) is 2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(c1ccc(CNC2CC2)c(C)c1)C(C)CN(C)C.
What is the InChIKey of 2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is WVRJVHHDGRFOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-6-21(15(3)13-20(4)5)18-10-7-16(14(2)11-18)12-19-17-8-9-17/h7,10-11,15,17,19H,6,8-9,12-13H2,1-5H3.
What are the key properties of 2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 289.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103190010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).