N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide

C12H16Cl2N2O — CID 14613

IUPACN-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C12H16Cl2N2O/c1-10(17)15-11-2-4-12(5-3-11)16(8-6-13)9-7-14/h2-5H,6-9H2,1H3,(H,15,17)
InChIKeyKKJPUHZODXVLPP-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.93
Rot. Bonds6

About N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide

N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide (PubChem CID 14613) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
PubChem CID14613
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC NameN-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C12H16Cl2N2O/c1-10(17)15-11-2-4-12(5-3-11)16(8-6-13)9-7-14/h2-5H,6-9H2,1H3,(H,15,17)
InChIKeyKKJPUHZODXVLPP-UHFFFAOYSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide
CID 158072926
4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide
CID 46207010
N-[4-[acetyl(chloro)amino]phenyl]acetamide
CID 58018072
N-(4-acetamidophenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108956266
N-[4-[2-chloroethyl(propyl)sulfamoyl]phenyl]acetamide
CID 63397159
1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate
CID 21126688
(2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid
CID 88863016
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea
CID 11567521
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
[2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate
CID 101378810
N-[4-(6-chlorohexylsulfamoyl)phenyl]acetamide
CID 107849118

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide?
The IUPAC name of N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide (CID 14613) is N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide?
The canonical SMILES for N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide is CC(=O)Nc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide?
The InChIKey is KKJPUHZODXVLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c1-10(17)15-11-2-4-12(5-3-11)16(8-6-13)9-7-14/h2-5H,6-9H2,1H3,(H,15,17).
What are the key properties of N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide?
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide has a molecular weight of 275.18 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide is sourced from PubChem (CID 14613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).