N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine

C21H22Cl3N3 — CID 98505185

IUPACN-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine
SMILESC[C@@H](c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N(CCCl)CCCl
InChIInChI=1S/C21H22Cl3N3/c1-15(27(11-8-22)12-9-23)16-3-2-4-18(13-16)26-20-7-10-25-21-14-17(24)5-6-19(20)21/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyBRIBHQPOKSGFIR-HNNXBMFYSA-N
MW422.79 g/mol
LogP6.47
Rot. Bonds8

About N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine

N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine (PubChem CID 98505185) has the molecular formula C21H22Cl3N3 and a molecular weight of 422.79 g/mol. Its IUPAC name is N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine
PubChem CID98505185
Molecular FormulaC21H22Cl3N3
Molecular Weight422.79 g/mol
Exact Mass421.09
IUPAC NameN-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine
SMILESC[C@@H](c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N(CCCl)CCCl
InChIInChI=1S/C21H22Cl3N3/c1-15(27(11-8-22)12-9-23)16-3-2-4-18(13-16)26-20-7-10-25-21-14-17(24)5-6-19(20)21/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyBRIBHQPOKSGFIR-HNNXBMFYSA-N
XLogP6.47
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(7-chloroquinolin-4-yl)amino]phenol
CID 15654508
7-chloro-N-(3-methoxyphenyl)quinolin-4-amine
CID 50877151
3-[(7-chloroquinolin-4-yl)amino]phenol;hydrochloride
CID 24884898
7-chloro-N-(2,6-dimethylphenyl)quinolin-4-amine
CID 134151417
7-chloro-N-[(2R)-3-methylbutan-2-yl]quinolin-4-amine
CID 28826141
7-chloro-N-(4-chloro-3-methylbutan-2-yl)quinolin-4-amine
CID 113484977
4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 44537303
7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700
7-chloro-N-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]quinolin-4-amine
CID 53363392
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767
7-chloro-N-[3-chloro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine
CID 7256421
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine (CID 98505185) is N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine is C[C@@H](c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N(CCCl)CCCl.
What is the InChIKey of N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine?
The InChIKey is BRIBHQPOKSGFIR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22Cl3N3/c1-15(27(11-8-22)12-9-23)16-3-2-4-18(13-16)26-20-7-10-25-21-14-17(24)5-6-19(20)21/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine?
N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine has a molecular weight of 422.79 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 98505185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).