1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine

C25H29FN2O — CID 67996744

IUPAC1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine
SMILESCOc1ccc(F)cc1C(C)(C)CC(NCc1ccnc2ccccc12)C1CC1
InChIInChI=1S/C25H29FN2O/c1-25(2,21-14-19(26)10-11-24(21)29-3)15-23(17-8-9-17)28-16-18-12-13-27-22-7-5-4-6-20(18)22/h4-7,10-14,17,23,28H,8-9,15-16H2,1-3H3
InChIKeyUJFUXXVXFBKAKE-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.62
Rot. Bonds8

About 1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine

1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine (PubChem CID 67996744) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine
PubChem CID67996744
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine
SMILESCOc1ccc(F)cc1C(C)(C)CC(NCc1ccnc2ccccc12)C1CC1
InChIInChI=1S/C25H29FN2O/c1-25(2,21-14-19(26)10-11-24(21)29-3)15-23(17-8-9-17)28-16-18-12-13-27-22-7-5-4-6-20(18)22/h4-7,10-14,17,23,28H,8-9,15-16H2,1-3H3
InChIKeyUJFUXXVXFBKAKE-UHFFFAOYSA-N
XLogP5.62
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine
CID 10322107
N-[5,5,5-trifluoro-3-(5-fluoro-2-methoxyphenyl)-3-methyl-4-(quinolin-4-ylmethyl)pentyl]acetamide
CID 91174239
1,1,2-trifluoro-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-[(quinolin-5-ylamino)methyl]hexan-3-ol
CID 68728009
2-methoxy-5-methyl-N-(quinolin-4-ylmethyl)benzenesulfonamide
CID 110734272
methyl 2-(quinolin-4-ylmethylamino)propanoate
CID 55251614
2-(2-methoxyphenoxy)-N-(quinolin-4-ylmethyl)acetamide
CID 71979334
4-chloro-3-methoxy-N-(quinolin-4-ylmethyl)aniline
CID 107268053
4-methyl-3-(quinolin-4-ylmethylamino)pentan-2-one
CID 143524850
1-(2-methoxyphenyl)-2-quinolin-4-ylethanone
CID 11380387
N-[(4-methoxynaphthalen-1-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104827856
N-methoxy-1-quinolin-4-ylmethanamine
CID 79235633
1-cyclohexyl-N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 62407334

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine?
The IUPAC name of 1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine (CID 67996744) is 1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine.
What is the SMILES notation for 1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine?
The canonical SMILES for 1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine is COc1ccc(F)cc1C(C)(C)CC(NCc1ccnc2ccccc12)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine?
The InChIKey is UJFUXXVXFBKAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O/c1-25(2,21-14-19(26)10-11-24(21)29-3)15-23(17-8-9-17)28-16-18-12-13-27-22-7-5-4-6-20(18)22/h4-7,10-14,17,23,28H,8-9,15-16H2,1-3H3.
What are the key properties of 1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine?
1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine has a molecular weight of 392.52 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(5-fluoro-2-methoxyphenyl)-3-methyl-N-(quinolin-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 67996744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).