N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride

C18H21Cl4NO — CID 17291448

IUPACN-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C18H20Cl3NO.ClH/c1-3-12(2)22-10-14-8-15(19)6-7-18(14)23-11-13-4-5-16(20)9-17(13)21;/h4-9,12,22H,3,10-11H2,1-2H3;1H
InChIKeyMKDOTJREASPKOZ-UHFFFAOYSA-N
MW409.18 g/mol
LogP6.54
Rot. Bonds7

About N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride

N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride (PubChem CID 17291448) has the molecular formula C18H21Cl4NO and a molecular weight of 409.18 g/mol. Its IUPAC name is N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
PubChem CID17291448
Molecular FormulaC18H21Cl4NO
Molecular Weight409.18 g/mol
Exact Mass407.04
IUPAC NameN-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C18H20Cl3NO.ClH/c1-3-12(2)22-10-14-8-15(19)6-7-18(14)23-11-13-4-5-16(20)9-17(13)21;/h4-9,12,22H,3,10-11H2,1-2H3;1H
InChIKeyMKDOTJREASPKOZ-UHFFFAOYSA-N
XLogP6.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.18
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717120
(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726644
2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527646
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66532650
(2S)-N-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]butan-2-amine
CID 40726488
(2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993891
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine;hydrochloride
CID 17289160
(2R)-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 51990119
(2R)-N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726182
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211228
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717039
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211084

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The IUPAC name of N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride (CID 17291448) is N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride.
What is the SMILES notation for N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The canonical SMILES for N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride is CCC(C)NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The InChIKey is MKDOTJREASPKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl3NO.ClH/c1-3-12(2)22-10-14-8-15(19)6-7-18(14)23-11-13-4-5-16(20)9-17(13)21;/h4-9,12,22H,3,10-11H2,1-2H3;1H.
What are the key properties of N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride has a molecular weight of 409.18 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 17291448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).