2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal

C17H28ClN3O — CID 90762873

IUPAC2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal
SMILESC=CC(/C=C\C(C)C)=NC(N(C)C)N(C)C(Cl)C(C=O)=CC
InChIInChI=1S/C17H28ClN3O/c1-8-14(12-22)16(18)21(7)17(20(5)6)19-15(9-2)11-10-13(3)4/h8-13,16-17H,2H2,1,3-7H3/b11-10-,14-8?,19-15?
InChIKeyKPIXKKYOJCWXID-AGJUNEFWSA-N
MW325.88 g/mol
LogP3.31
Rot. Bonds9

About 2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal

2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal (PubChem CID 90762873) has the molecular formula C17H28ClN3O and a molecular weight of 325.88 g/mol. Its IUPAC name is 2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal.

Molecular Properties

Compound Name2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal
PubChem CID90762873
Molecular FormulaC17H28ClN3O
Molecular Weight325.88 g/mol
Exact Mass325.19
IUPAC Name2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal
SMILESC=CC(/C=C\C(C)C)=NC(N(C)C)N(C)C(Cl)C(C=O)=CC
InChIInChI=1S/C17H28ClN3O/c1-8-14(12-22)16(18)21(7)17(20(5)6)19-15(9-2)11-10-13(3)4/h8-13,16-17H,2H2,1,3-7H3/b11-10-,14-8?,19-15?
InChIKeyKPIXKKYOJCWXID-AGJUNEFWSA-N
XLogP3.31
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal?
The IUPAC name of 2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal (CID 90762873) is 2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal.
What is the SMILES notation for 2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal?
The canonical SMILES for 2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal is C=CC(/C=C\C(C)C)=NC(N(C)C)N(C)C(Cl)C(C=O)=CC.
What is the InChIKey of 2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal?
The InChIKey is KPIXKKYOJCWXID-AGJUNEFWSA-N. The full InChI is InChI=1S/C17H28ClN3O/c1-8-14(12-22)16(18)21(7)17(20(5)6)19-15(9-2)11-10-13(3)4/h8-13,16-17H,2H2,1,3-7H3/b11-10-,14-8?,19-15?.
What are the key properties of 2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal?
2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal has a molecular weight of 325.88 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-[[dimethylamino-[[(4Z)-6-methylhepta-1,4-dien-3-ylidene]amino]methyl]-methylamino]methyl]but-2-enal is sourced from PubChem (CID 90762873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).