3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine

C18H20N2 — CID 115378046

IUPAC3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine
SMILESCc1ccc(NCC#Cc2ccccc2)cc1N(C)C
InChIInChI=1S/C18H20N2/c1-15-11-12-17(14-18(15)20(2)3)19-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19H,13H2,1-3H3
InChIKeyCDPABNAPGXIONO-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.52
Rot. Bonds3

About 3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine

3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine (PubChem CID 115378046) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine
PubChem CID115378046
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine
SMILESCc1ccc(NCC#Cc2ccccc2)cc1N(C)C
InChIInChI=1S/C18H20N2/c1-15-11-12-17(14-18(15)20(2)3)19-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19H,13H2,1-3H3
InChIKeyCDPABNAPGXIONO-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N,3-N,4-trimethyl-1-N-[(2-methylphenyl)methyl]benzene-1,3-diamine
CID 115376609
3-N,3-N,4-trimethyl-1-N-(2-phenylpropyl)benzene-1,3-diamine
CID 115376642
2-[[3-(dimethylamino)-4-methylanilino]methyl]phenol
CID 115377279
3-ethyl-N-(3-phenylprop-2-ynyl)aniline
CID 62339172
1-N-[(3,5-dichlorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376970
2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
CID 17058462
4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 82867360
N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
CID 176780213
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339169
1-N-(cyclopropylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376953
3-N,3-N,4-trimethyl-1-N-(pyridin-3-ylmethyl)benzene-1,3-diamine
CID 115377275

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine?
The IUPAC name of 3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine (CID 115378046) is 3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine is Cc1ccc(NCC#Cc2ccccc2)cc1N(C)C.
What is the InChIKey of 3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine?
The InChIKey is CDPABNAPGXIONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-15-11-12-17(14-18(15)20(2)3)19-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19H,13H2,1-3H3.
What are the key properties of 3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine?
3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine has a molecular weight of 264.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine is sourced from PubChem (CID 115378046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).