1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride

C21H35Cl2NO — CID 170893973

IUPAC1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride
SMILESCC(N)Cc1cc(C(C)(C)CC(C)(C)C)cc(Cl)c1OCC1CC1.Cl
InChIInChI=1S/C21H34ClNO.ClH/c1-14(23)9-16-10-17(21(5,6)13-20(2,3)4)11-18(22)19(16)24-12-15-7-8-15;/h10-11,14-15H,7-9,12-13,23H2,1-6H3;1H
InChIKeyHEZNIOZIJFEPMN-UHFFFAOYSA-N
MW388.42 g/mol
LogP6.15
Rot. Bonds7

About 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride

1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride (PubChem CID 170893973) has the molecular formula C21H35Cl2NO and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride
PubChem CID170893973
Molecular FormulaC21H35Cl2NO
Molecular Weight388.42 g/mol
Exact Mass387.21
IUPAC Name1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride
SMILESCC(N)Cc1cc(C(C)(C)CC(C)(C)C)cc(Cl)c1OCC1CC1.Cl
InChIInChI=1S/C21H34ClNO.ClH/c1-14(23)9-16-10-17(21(5,6)13-20(2,3)4)11-18(22)19(16)24-12-15-7-8-15;/h10-11,14-15H,7-9,12-13,23H2,1-6H3;1H
InChIKeyHEZNIOZIJFEPMN-UHFFFAOYSA-N
XLogP6.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride with MolForge

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Related Compounds

1-[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]propan-2-amine;hydrochloride
CID 170894134
1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine
CID 170894989
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]propan-2-amine
CID 117387846
1-[3-chloro-2-methoxy-5-(2-methylbutan-2-yl)phenyl]propan-2-amine;hydrochloride
CID 170894041
1-(5-tert-butyl-3-chloro-2-ethoxyphenyl)propan-2-amine
CID 170891411
1-[3-chloro-5-(cyclopropylmethoxymethyl)-2-propoxyphenyl]propan-2-amine;hydrochloride
CID 170893967
1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]butan-2-amine;hydrochloride
CID 170889987
1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine
CID 170889873
1-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]propan-2-amine;hydrochloride
CID 170894074
2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine
CID 170888183
1-[4-(cyclopropylmethoxy)-2-methyl-5-propan-2-ylphenyl]propan-2-amine;hydrochloride
CID 170894108
1-[3-chloro-2-(2-cyclopropylethoxy)phenyl]propan-2-amine
CID 112615652

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride?
The IUPAC name of 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride (CID 170893973) is 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride.
What is the SMILES notation for 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride?
The canonical SMILES for 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride is CC(N)Cc1cc(C(C)(C)CC(C)(C)C)cc(Cl)c1OCC1CC1.Cl.
What is the InChIKey of 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride?
The InChIKey is HEZNIOZIJFEPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClNO.ClH/c1-14(23)9-16-10-17(21(5,6)13-20(2,3)4)11-18(22)19(16)24-12-15-7-8-15;/h10-11,14-15H,7-9,12-13,23H2,1-6H3;1H.
What are the key properties of 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride?
1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride has a molecular weight of 388.42 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 170893973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).