4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline

C11H15BrCl2N2 — CID 170195813

IUPAC4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline
SMILESClCCN(CCCl)c1ccc(CNBr)cc1
InChIInChI=1S/C11H15BrCl2N2/c12-15-9-10-1-3-11(4-2-10)16(7-5-13)8-6-14/h1-4,15H,5-9H2
InChIKeyRETBPCLRSOFCFR-UHFFFAOYSA-N
MW326.07 g/mol
LogP3.37
Rot. Bonds7

About 4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline

4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline (PubChem CID 170195813) has the molecular formula C11H15BrCl2N2 and a molecular weight of 326.07 g/mol. Its IUPAC name is 4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline.

Molecular Properties

Compound Name4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline
PubChem CID170195813
Molecular FormulaC11H15BrCl2N2
Molecular Weight326.07 g/mol
Exact Mass323.98
IUPAC Name4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline
SMILESClCCN(CCCl)c1ccc(CNBr)cc1
InChIInChI=1S/C11H15BrCl2N2/c12-15-9-10-1-3-11(4-2-10)16(7-5-13)8-6-14/h1-4,15H,5-9H2
InChIKeyRETBPCLRSOFCFR-UHFFFAOYSA-N
XLogP3.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.07
LogP ≤ 53.37
H-Bond Donors ≤ 51
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine
CID 169043206
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline
CID 14650304
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol
CID 10550517
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
CID 20702687
4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline
CID 170195234
N,N-bis(2-chloroethyl)-4-propylsulfanylaniline
CID 10779964
N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide
CID 169043201
N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine
CID 68634794
N-(2-chloroethyl)-N-(2-phenylethyl)aniline
CID 54214793

Frequently Asked Questions

What is the IUPAC name of 4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline?
The IUPAC name of 4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline (CID 170195813) is 4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline.
What is the SMILES notation for 4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline?
The canonical SMILES for 4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline is ClCCN(CCCl)c1ccc(CNBr)cc1.
What is the InChIKey of 4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline?
The InChIKey is RETBPCLRSOFCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrCl2N2/c12-15-9-10-1-3-11(4-2-10)16(7-5-13)8-6-14/h1-4,15H,5-9H2.
What are the key properties of 4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline?
4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline has a molecular weight of 326.07 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline is sourced from PubChem (CID 170195813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).