4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline

C17H29Cl2N3O — CID 170195234

IUPAC4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline
SMILESCC(CCN)OCCNCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C17H29Cl2N3O/c1-15(6-9-20)23-13-10-21-14-16-2-4-17(5-3-16)22(11-7-18)12-8-19/h2-5,15,21H,6-14,20H2,1H3
InChIKeyGZKSPNVILGJTPM-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.81
Rot. Bonds13

About 4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline

4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline (PubChem CID 170195234) has the molecular formula C17H29Cl2N3O and a molecular weight of 362.35 g/mol. Its IUPAC name is 4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline.

Molecular Properties

Compound Name4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline
PubChem CID170195234
Molecular FormulaC17H29Cl2N3O
Molecular Weight362.35 g/mol
Exact Mass361.17
IUPAC Name4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline
SMILESCC(CCN)OCCNCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C17H29Cl2N3O/c1-15(6-9-20)23-13-10-21-14-16-2-4-17(5-3-16)22(11-7-18)12-8-19/h2-5,15,21H,6-14,20H2,1H3
InChIKeyGZKSPNVILGJTPM-UHFFFAOYSA-N
XLogP2.81
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline with MolForge

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Related Compounds

N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine
CID 169043206
4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline
CID 170195813
N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide
CID 169043201
4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline
CID 14650304
N,N-dibutyl-4-(butylaminomethyl)aniline
CID 134517429
2-(2-chloroethoxy)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 65023956
2-propan-2-yloxy-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103438060
azane;N-benzyl-2-propan-2-yloxyethanamine
CID 68981527
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol
CID 145293731
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21120343
2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 115214797
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline?
The IUPAC name of 4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline (CID 170195234) is 4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline.
What is the SMILES notation for 4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline?
The canonical SMILES for 4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline is CC(CCN)OCCNCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline?
The InChIKey is GZKSPNVILGJTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29Cl2N3O/c1-15(6-9-20)23-13-10-21-14-16-2-4-17(5-3-16)22(11-7-18)12-8-19/h2-5,15,21H,6-14,20H2,1H3.
What are the key properties of 4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline?
4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline has a molecular weight of 362.35 g/mol, XLogP of 2.81, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline is sourced from PubChem (CID 170195234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).