(3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol

C20H29N3O — CID 97107041

IUPAC(3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol
SMILESCn1ncc2c1CCC[C@H]2NC[C@H](c1ccccc1)C(C)(C)CO
InChIInChI=1S/C20H29N3O/c1-20(2,14-24)17(15-8-5-4-6-9-15)13-21-18-10-7-11-19-16(18)12-22-23(19)3/h4-6,8-9,12,17-18,21,24H,7,10-11,13-14H2,1-3H3/t17-,18-/m1/s1
InChIKeyDDRPOGJBNGOBBF-QZTJIDSGSA-N
MW327.47 g/mol
LogP3.19
Rot. Bonds6

About (3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol

(3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol (PubChem CID 97107041) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol.

Molecular Properties

Compound Name(3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol
PubChem CID97107041
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol
SMILESCn1ncc2c1CCC[C@H]2NC[C@H](c1ccccc1)C(C)(C)CO
InChIInChI=1S/C20H29N3O/c1-20(2,14-24)17(15-8-5-4-6-9-15)13-21-18-10-7-11-19-16(18)12-22-23(19)3/h4-6,8-9,12,17-18,21,24H,7,10-11,13-14H2,1-3H3/t17-,18-/m1/s1
InChIKeyDDRPOGJBNGOBBF-QZTJIDSGSA-N
XLogP3.19
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol with MolForge

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Related Compounds

N-benzyl-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43247637
N-[2-(2-fluorophenyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254555
1-(furan-2-yl)-N,N-dimethyl-N'-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)ethane-1,2-diamine
CID 43254622
2-methyl-5-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pentan-1-ol
CID 103905391
N'-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-N'-phenylethane-1,2-diamine
CID 71916265
2-[4-(2-methylpropylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752513
1-methyl-N-propyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254492
1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 81343385
3-ethyl-2-N,2-N-dimethyl-1-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pentane-1,2-diamine
CID 43254686
ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate
CID 48565791
N-(2-chloroprop-2-enyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 115890898
2-[4-(2,2-dimethoxyethylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 55234277

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol?
The IUPAC name of (3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol (CID 97107041) is (3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol.
What is the SMILES notation for (3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol?
The canonical SMILES for (3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol is Cn1ncc2c1CCC[C@H]2NC[C@H](c1ccccc1)C(C)(C)CO.
What is the InChIKey of (3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol?
The InChIKey is DDRPOGJBNGOBBF-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H29N3O/c1-20(2,14-24)17(15-8-5-4-6-9-15)13-21-18-10-7-11-19-16(18)12-22-23(19)3/h4-6,8-9,12,17-18,21,24H,7,10-11,13-14H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol?
(3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol has a molecular weight of 327.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dimethyl-4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-phenylbutan-1-ol is sourced from PubChem (CID 97107041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).