1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine

C12H18N2 — CID 107899162

IUPAC1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESC/C=C/CNc1cccc(N(C)C)c1
InChIInChI=1S/C12H18N2/c1-4-5-9-13-11-7-6-8-12(10-11)14(2)3/h4-8,10,13H,9H2,1-3H3/b5-4+
InChIKeyMQRICFQJNCOWHC-SNAWJCMRSA-N
MW190.29 g/mol
LogP2.74
Rot. Bonds4

About 1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine

1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine (PubChem CID 107899162) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine
PubChem CID107899162
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESC/C=C/CNc1cccc(N(C)C)c1
InChIInChI=1S/C12H18N2/c1-4-5-9-13-11-7-6-8-12(10-11)14(2)3/h4-8,10,13H,9H2,1-3H3/b5-4+
InChIKeyMQRICFQJNCOWHC-SNAWJCMRSA-N
XLogP2.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate
CID 115377623
N-[(E)-but-2-enyl]-3-(chloromethyl)aniline
CID 107897692
1-N-[[4-(dimethylamino)phenyl]methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82538778
3-N,3-N-dimethyl-1-N-(3-methyl-2-propan-2-ylbutyl)benzene-1,3-diamine
CID 114281857
methyl 3-[3-(dimethylamino)anilino]propanoate
CID 80504001
3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine
CID 104807429
3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine
CID 113326394
3-N,3-N-dimethyl-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine
CID 115377786
1-N-(cycloheptylmethyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376208
3-N,3-N-dimethyl-1-N-(pyrimidin-5-ylmethyl)benzene-1,3-diamine
CID 115376077
1-N-[(2-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 78913980
1-[3-(dimethylamino)phenyl]-3-[(E)-prop-1-enyl]urea
CID 108909610

Frequently Asked Questions

What is the IUPAC name of 1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine (CID 107899162) is 1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine is C/C=C/CNc1cccc(N(C)C)c1.
What is the InChIKey of 1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The InChIKey is MQRICFQJNCOWHC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H18N2/c1-4-5-9-13-11-7-6-8-12(10-11)14(2)3/h4-8,10,13H,9H2,1-3H3/b5-4+.
What are the key properties of 1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine has a molecular weight of 190.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 107899162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).