2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline

C29H37NO — CID 166728028

IUPAC2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline
SMILESC=C(CC(C)(C)C)c1ccc(NCc2cc(C3CC3)cc(C3CC3)c2)c(OC2CC2)c1
InChIInChI=1S/C29H37NO/c1-19(17-29(2,3)4)23-9-12-27(28(16-23)31-26-10-11-26)30-18-20-13-24(21-5-6-21)15-25(14-20)22-7-8-22/h9,12-16,21-22,26,30H,1,5-8,10-11,17-18H2,2-4H3
InChIKeyQUGPTIYTJFBKRT-UHFFFAOYSA-N
MW415.62 g/mol
LogP8.04
Rot. Bonds9

About 2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline

2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline (PubChem CID 166728028) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is 2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline.

Molecular Properties

Compound Name2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline
PubChem CID166728028
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline
SMILESC=C(CC(C)(C)C)c1ccc(NCc2cc(C3CC3)cc(C3CC3)c2)c(OC2CC2)c1
InChIInChI=1S/C29H37NO/c1-19(17-29(2,3)4)23-9-12-27(28(16-23)31-26-10-11-26)30-18-20-13-24(21-5-6-21)15-25(14-20)22-7-8-22/h9,12-16,21-22,26,30H,1,5-8,10-11,17-18H2,2-4H3
InChIKeyQUGPTIYTJFBKRT-UHFFFAOYSA-N
XLogP8.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate
CID 162751850
tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate
CID 162751846
tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate
CID 162751704
3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid
CID 122034176
methyl 3-cyclopropyloxy-4-prop-1-en-2-ylbenzoate
CID 167708846
N-[(4-cyclopropylphenyl)methyl]-4-fluoro-2-methoxyaniline
CID 79978801
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064
N-[(3-cyclopropylphenyl)methyl]-4-ethoxy-2-methylaniline
CID 79970343
3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid
CID 79969560
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
4-(bromomethyl)-3-cyclopropyloxybenzoic acid
CID 122501354

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline?
The IUPAC name of 2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline (CID 166728028) is 2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline.
What is the SMILES notation for 2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline?
The canonical SMILES for 2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline is C=C(CC(C)(C)C)c1ccc(NCc2cc(C3CC3)cc(C3CC3)c2)c(OC2CC2)c1.
What is the InChIKey of 2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline?
The InChIKey is QUGPTIYTJFBKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO/c1-19(17-29(2,3)4)23-9-12-27(28(16-23)31-26-10-11-26)30-18-20-13-24(21-5-6-21)15-25(14-20)22-7-8-22/h9,12-16,21-22,26,30H,1,5-8,10-11,17-18H2,2-4H3.
What are the key properties of 2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline?
2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline has a molecular weight of 415.62 g/mol, XLogP of 8.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline is sourced from PubChem (CID 166728028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).