1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine

C16H22ClN3O — CID 116804291

IUPAC1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2cnn(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C16H22ClN3O/c1-4-13(18)7-12-5-6-16(15(17)8-12)21-14-9-19-20(10-14)11(2)3/h5-6,8-11,13H,4,7,18H2,1-3H3
InChIKeyBCMHRWXTJQHXHF-UHFFFAOYSA-N
MW307.83 g/mol
LogP4.19
Rot. Bonds6

About 1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine

1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine (PubChem CID 116804291) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine
PubChem CID116804291
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2cnn(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C16H22ClN3O/c1-4-13(18)7-12-5-6-16(15(17)8-12)21-14-9-19-20(10-14)11(2)3/h5-6,8-11,13H,4,7,18H2,1-3H3
InChIKeyBCMHRWXTJQHXHF-UHFFFAOYSA-N
XLogP4.19
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
CID 81159953
1-[2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine
CID 116804290
1-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]butan-2-amine
CID 81160757
[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine
CID 116800206
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]butan-2-amine
CID 81160055
1-[3-chloro-4-(2-ethylphenoxy)phenyl]butan-2-amine
CID 81160068
1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine
CID 81165959
1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
CID 81160657
[5-chloro-6-(1-propan-2-ylpyrazol-4-yl)oxy-3-pyridinyl]methanamine
CID 116803066
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 104893574
1-(3,4-dichlorophenyl)butan-2-amine;hydrochloride
CID 170888463
(E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 116802460

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine (CID 116804291) is 1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine is CCC(N)Cc1ccc(Oc2cnn(C(C)C)c2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine?
The InChIKey is BCMHRWXTJQHXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-4-13(18)7-12-5-6-16(15(17)8-12)21-14-9-19-20(10-14)11(2)3/h5-6,8-11,13H,4,7,18H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine?
1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine has a molecular weight of 307.83 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine is sourced from PubChem (CID 116804291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).