5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane

C17H27Cl2NO — CID 144702988

IUPAC5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
SMILESCC.CC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C15H21Cl2NO.C2H6/c1-13(19)3-2-4-14-5-7-15(8-6-14)18(11-9-16)12-10-17;1-2/h5-8H,2-4,9-12H2,1H3;1-2H3
InChIKeyMOARAILTTQPWHQ-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.91
Rot. Bonds9

About 5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane

5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane (PubChem CID 144702988) has the molecular formula C17H27Cl2NO and a molecular weight of 332.32 g/mol. Its IUPAC name is 5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane.

Molecular Properties

Compound Name5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
PubChem CID144702988
Molecular FormulaC17H27Cl2NO
Molecular Weight332.32 g/mol
Exact Mass331.15
IUPAC Name5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
SMILESCC.CC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C15H21Cl2NO.C2H6/c1-13(19)3-2-4-14-5-7-15(8-6-14)18(11-9-16)12-10-17;1-2/h5-8H,2-4,9-12H2,1H3;1-2H3
InChIKeyMOARAILTTQPWHQ-UHFFFAOYSA-N
XLogP4.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
5-(4-butylphenyl)pentan-2-one;ethane
CID 143473141
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
CID 175046980
2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 86600844
[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate
CID 10526703
4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
CID 58706117
4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline
CID 14650304
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
5-phenylpentan-2-one
CID 16701

Frequently Asked Questions

What is the IUPAC name of 5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane?
The IUPAC name of 5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane (CID 144702988) is 5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane.
What is the SMILES notation for 5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane?
The canonical SMILES for 5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane is CC.CC(=O)CCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane?
The InChIKey is MOARAILTTQPWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO.C2H6/c1-13(19)3-2-4-14-5-7-15(8-6-14)18(11-9-16)12-10-17;1-2/h5-8H,2-4,9-12H2,1H3;1-2H3.
What are the key properties of 5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane?
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane has a molecular weight of 332.32 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane is sourced from PubChem (CID 144702988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).