N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine

C16H27Cl2N3 — CID 169043206

IUPACN'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine
SMILESNCCCCCNCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C16H27Cl2N3/c17-8-12-21(13-9-18)16-6-4-15(5-7-16)14-20-11-3-1-2-10-19/h4-7,20H,1-3,8-14,19H2
InChIKeyRLLAKABVCGSGME-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.19
Rot. Bonds12

About N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine

N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine (PubChem CID 169043206) has the molecular formula C16H27Cl2N3 and a molecular weight of 332.32 g/mol. Its IUPAC name is N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine
PubChem CID169043206
Molecular FormulaC16H27Cl2N3
Molecular Weight332.32 g/mol
Exact Mass331.16
IUPAC NameN'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine
SMILESNCCCCCNCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C16H27Cl2N3/c17-8-12-21(13-9-18)16-6-4-15(5-7-16)14-20-11-3-1-2-10-19/h4-7,20H,1-3,8-14,19H2
InChIKeyRLLAKABVCGSGME-UHFFFAOYSA-N
XLogP3.19
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine with MolForge

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Related Compounds

4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline
CID 14650304
N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide
CID 169043201
4-[[2-(4-aminobutan-2-yloxy)ethylamino]methyl]-N,N-bis(2-chloroethyl)aniline
CID 170195234
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-benzylheptane-1,7-diamine
CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617
N'-[(4-fluorophenyl)methyl]butane-1,4-diamine
CID 11140144
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406
4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline
CID 170195813
N'-(pyridin-4-ylmethyl)hexane-1,6-diamine
CID 83959522
N,N-dibutyl-4-(butylaminomethyl)aniline
CID 134517429
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine?
The IUPAC name of N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine (CID 169043206) is N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine.
What is the SMILES notation for N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine?
The canonical SMILES for N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine is NCCCCCNCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine?
The InChIKey is RLLAKABVCGSGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Cl2N3/c17-8-12-21(13-9-18)16-6-4-15(5-7-16)14-20-11-3-1-2-10-19/h4-7,20H,1-3,8-14,19H2.
What are the key properties of N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine?
N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine has a molecular weight of 332.32 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine is sourced from PubChem (CID 169043206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).