1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine

C20H33ClN2O — CID 170894989

IUPAC1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine
SMILESCC(C)(C)CC(C)(C)c1cc(Cl)c(OCC2CC2)c(C(N)CN)c1
InChIInChI=1S/C20H33ClN2O/c1-19(2,3)12-20(4,5)14-8-15(17(23)10-22)18(16(21)9-14)24-11-13-6-7-13/h8-9,13,17H,6-7,10-12,22-23H2,1-5H3
InChIKeyMDSZXBRAWAEZLJ-UHFFFAOYSA-N
MW352.95 g/mol
LogP4.80
Rot. Bonds7

About 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine

1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine (PubChem CID 170894989) has the molecular formula C20H33ClN2O and a molecular weight of 352.95 g/mol. Its IUPAC name is 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine
PubChem CID170894989
Molecular FormulaC20H33ClN2O
Molecular Weight352.95 g/mol
Exact Mass352.23
IUPAC Name1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine
SMILESCC(C)(C)CC(C)(C)c1cc(Cl)c(OCC2CC2)c(C(N)CN)c1
InChIInChI=1S/C20H33ClN2O/c1-19(2,3)12-20(4,5)14-8-15(17(23)10-22)18(16(21)9-14)24-11-13-6-7-13/h8-9,13,17H,6-7,10-12,22-23H2,1-5H3
InChIKeyMDSZXBRAWAEZLJ-UHFFFAOYSA-N
XLogP4.80
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.95
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride
CID 170893973
1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine
CID 170894968
1-[2-(cyclopropylmethoxy)-5-fluoro-3-methylphenyl]ethane-1,2-diamine
CID 66517845
1-(3-chloro-2-ethoxy-5-ethylphenyl)ethane-1,2-diamine
CID 170894996
2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine
CID 170888183
3-[3-chloro-2-(cyclopropylmethoxy)phenyl]butan-1-amine
CID 117387783
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]propan-2-amine
CID 117387846
1-[3-chloro-6-(cyclopropylmethoxy)-2,4-dimethylphenyl]ethane-1,2-diamine
CID 170894962
1-[2-(cyclopropylmethoxy)-5-phenylphenyl]ethane-1,2-diamine
CID 170895047
1-[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]propan-2-amine;hydrochloride
CID 170894134
(1R)-1-(3,5-dichloro-2-methoxyphenyl)ethane-1,2-diamine
CID 66517963
1-bromo-3,5-dichloro-2-(cyclopropylmethoxy)benzene
CID 171366277

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine?
The IUPAC name of 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine (CID 170894989) is 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine?
The canonical SMILES for 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine is CC(C)(C)CC(C)(C)c1cc(Cl)c(OCC2CC2)c(C(N)CN)c1.
What is the InChIKey of 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine?
The InChIKey is MDSZXBRAWAEZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN2O/c1-19(2,3)12-20(4,5)14-8-15(17(23)10-22)18(16(21)9-14)24-11-13-6-7-13/h8-9,13,17H,6-7,10-12,22-23H2,1-5H3.
What are the key properties of 1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine?
1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine has a molecular weight of 352.95 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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]ethane-1,2-diamine is sourced from PubChem (CID 170894989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).