4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde

C13H17Cl2NO3 — CID 131855113

IUPAC4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde
SMILESCOc1cc(N(CCCl)CCCl)c(OC)cc1C=O
InChIInChI=1S/C13H17Cl2NO3/c1-18-12-8-11(16(5-3-14)6-4-15)13(19-2)7-10(12)9-17/h7-9H,3-6H2,1-2H3
InChIKeyQHTBMEUHPGKXFD-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.80
Rot. Bonds8

About 4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde

4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde (PubChem CID 131855113) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde
PubChem CID131855113
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde
SMILESCOc1cc(N(CCCl)CCCl)c(OC)cc1C=O
InChIInChI=1S/C13H17Cl2NO3/c1-18-12-8-11(16(5-3-14)6-4-15)13(19-2)7-10(12)9-17/h7-9H,3-6H2,1-2H3
InChIKeyQHTBMEUHPGKXFD-UHFFFAOYSA-N
XLogP2.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.80
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'}

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Related Compounds

ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline
CID 115214731
ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate
CID 59839437
4-[2-(dimethylamino)ethyl]-2,5-dimethoxybenzaldehyde
CID 141409566
4-(fluoromethyl)-2,5-dimethoxybenzaldehyde
CID 84668094
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007
N,N-diethyl-2,5-dimethoxy-4-methylaniline
CID 59791351
4-(chloromethyl)-2-methoxybenzaldehyde
CID 141225522
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
5-iodo-2-methoxy-4-methylbenzaldehyde
CID 130739044
2,5-dimethoxy-4-propoxybenzaldehyde
CID 614240

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde?
The IUPAC name of 4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde (CID 131855113) is 4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde is COc1cc(N(CCCl)CCCl)c(OC)cc1C=O.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde?
The InChIKey is QHTBMEUHPGKXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3/c1-18-12-8-11(16(5-3-14)6-4-15)13(19-2)7-10(12)9-17/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde?
4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde has a molecular weight of 306.19 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde is sourced from PubChem (CID 131855113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).