(Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile

C14H18Cl2N4 — CID 163836349

IUPAC(Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESCC(C)NCN(CN)/C(C#N)=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H18Cl2N4/c1-10(2)19-9-20(8-18)13(7-17)5-11-3-4-12(15)6-14(11)16/h3-6,10,19H,8-9,18H2,1-2H3/b13-5-
InChIKeyOIBHFIHJBGXNJX-ACAGNQJTSA-N
MW313.23 g/mol
LogP3.03
Rot. Bonds6

About (Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile

(Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 163836349) has the molecular formula C14H18Cl2N4 and a molecular weight of 313.23 g/mol. Its IUPAC name is (Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile
PubChem CID163836349
Molecular FormulaC14H18Cl2N4
Molecular Weight313.23 g/mol
Exact Mass312.09
IUPAC Name(Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESCC(C)NCN(CN)/C(C#N)=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H18Cl2N4/c1-10(2)19-9-20(8-18)13(7-17)5-11-3-4-12(15)6-14(11)16/h3-6,10,19H,8-9,18H2,1-2H3/b13-5-
InChIKeyOIBHFIHJBGXNJX-ACAGNQJTSA-N
XLogP3.03
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340831
2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241595
(E)-4-(2,4-dichlorophenyl)-3-methylbut-3-en-2-ol
CID 103091134
2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 2737937
1-(2,4-dichlorophenyl)-N-propan-2-yloxyprop-1-en-2-amine
CID 91236046
3-(2,4-dichlorophenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79338180
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 22299402
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 17393042
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
4-[(Z)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzonitrile
CID 967403
2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3302131
5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal
CID 54123935

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile (CID 163836349) is (Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile is CC(C)NCN(CN)/C(C#N)=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is OIBHFIHJBGXNJX-ACAGNQJTSA-N. The full InChI is InChI=1S/C14H18Cl2N4/c1-10(2)19-9-20(8-18)13(7-17)5-11-3-4-12(15)6-14(11)16/h3-6,10,19H,8-9,18H2,1-2H3/b13-5-.
What are the key properties of (Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile?
(Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 313.23 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[aminomethyl-[(propan-2-ylamino)methyl]amino]-3-(2,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 163836349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).