4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride

C14H22Cl3NO — CID 23620080

IUPAC4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride
SMILESCCCCOc1ccc(N(CCCl)CCCl)cc1.Cl
InChIInChI=1S/C14H21Cl2NO.ClH/c1-2-3-12-18-14-6-4-13(5-7-14)17(10-8-15)11-9-16;/h4-7H,2-3,8-12H2,1H3;1H
InChIKeyNMEJBFCEUCJNQY-UHFFFAOYSA-N
MW326.70 g/mol
LogP4.57
Rot. Bonds9

About 4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride

4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride (PubChem CID 23620080) has the molecular formula C14H22Cl3NO and a molecular weight of 326.70 g/mol. Its IUPAC name is 4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride
PubChem CID23620080
Molecular FormulaC14H22Cl3NO
Molecular Weight326.70 g/mol
Exact Mass325.08
IUPAC Name4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride
SMILESCCCCOc1ccc(N(CCCl)CCCl)cc1.Cl
InChIInChI=1S/C14H21Cl2NO.ClH/c1-2-3-12-18-14-6-4-13(5-7-14)17(10-8-15)11-9-16;/h4-7H,2-3,8-12H2,1H3;1H
InChIKeyNMEJBFCEUCJNQY-UHFFFAOYSA-N
XLogP4.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone
CID 23343318
1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one
CID 169189487
4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
CID 59296825
4-butoxy-N-[4-[4-[4-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenoxy]phenoxy]phenoxy]phenyl]-N-(4-butoxyphenyl)aniline
CID 139670251
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
N,N-bis(2-chloroethyl)-4-propylsulfanylaniline
CID 10779964
1,4-dipentoxybenzene
CID 18314717
1-(6-chlorohexoxy)-4-ethoxybenzene
CID 63498933
1,4-bis(3-chloropropoxy)benzene
CID 20523958
4-hexoxy-N,N-dimethylaniline
CID 19782341
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine
CID 63388991

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride?
The IUPAC name of 4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride (CID 23620080) is 4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride.
What is the SMILES notation for 4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride?
The canonical SMILES for 4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride is CCCCOc1ccc(N(CCCl)CCCl)cc1.Cl.
What is the InChIKey of 4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride?
The InChIKey is NMEJBFCEUCJNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO.ClH/c1-2-3-12-18-14-6-4-13(5-7-14)17(10-8-15)11-9-16;/h4-7H,2-3,8-12H2,1H3;1H.
What are the key properties of 4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride?
4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride has a molecular weight of 326.70 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride is sourced from PubChem (CID 23620080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).