3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine

C13H18N2 — CID 104807429

IUPAC3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine
SMILESCC#CCCNc1cccc(N(C)C)c1
InChIInChI=1S/C13H18N2/c1-4-5-6-10-14-12-8-7-9-13(11-12)15(2)3/h7-9,11,14H,6,10H2,1-3H3
InChIKeyMHCOIAKRDUUGKC-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.58
Rot. Bonds4

About 3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine

3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine (PubChem CID 104807429) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine
PubChem CID104807429
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine
SMILESCC#CCCNc1cccc(N(C)C)c1
InChIInChI=1S/C13H18N2/c1-4-5-6-10-14-12-8-7-9-13(11-12)15(2)3/h7-9,11,14H,6,10H2,1-3H3
InChIKeyMHCOIAKRDUUGKC-UHFFFAOYSA-N
XLogP2.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-pent-3-ynylaniline
CID 104744056
3-(dimethylamino)-N-pent-3-ynylbenzamide
CID 115977332
3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine
CID 113326394
methyl 3-[3-(dimethylamino)anilino]propanoate
CID 80504001
3-N,3-N-dimethyl-1-N-(2-phenoxyethyl)benzene-1,3-diamine
CID 115377712
1-N-[[4-(dimethylamino)phenyl]methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82538778
1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 107899162
3-N,3-N-dimethyl-1-N-(3-methyl-2-propan-2-ylbutyl)benzene-1,3-diamine
CID 114281857
3-N,3-N-dimethyl-1-N-(2-thiophen-3-ylethyl)benzene-1,3-diamine
CID 113297740
3-N,3-N-dimethyl-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine
CID 115377786
1-N-[2-(3-methoxypropoxy)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 103179316
1-N-[(2-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 78913980

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine?
The IUPAC name of 3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine (CID 104807429) is 3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine is CC#CCCNc1cccc(N(C)C)c1.
What is the InChIKey of 3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine?
The InChIKey is MHCOIAKRDUUGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-4-5-6-10-14-12-8-7-9-13(11-12)15(2)3/h7-9,11,14H,6,10H2,1-3H3.
What are the key properties of 3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine?
3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine has a molecular weight of 202.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine is sourced from PubChem (CID 104807429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).