3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine

C20H29N — CID 135278126

IUPAC3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine
SMILESCCc1cc(C)ccc1[C@H]1C(C)=CC(CCCN)=CC1C
InChIInChI=1S/C20H29N/c1-5-18-11-14(2)8-9-19(18)20-15(3)12-17(7-6-10-21)13-16(20)4/h8-9,11-13,15,20H,5-7,10,21H2,1-4H3/t15?,20-/m1/s1
InChIKeyOMUNUHCAVPAETQ-YQYDADCPSA-N
MW283.46 g/mol
LogP4.90
Rot. Bonds5

About 3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine

3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine (PubChem CID 135278126) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is 3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine
PubChem CID135278126
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC Name3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine
SMILESCCc1cc(C)ccc1[C@H]1C(C)=CC(CCCN)=CC1C
InChIInChI=1S/C20H29N/c1-5-18-11-14(2)8-9-19(18)20-15(3)12-17(7-6-10-21)13-16(20)4/h8-9,11-13,15,20H,5-7,10,21H2,1-4H3/t15?,20-/m1/s1
InChIKeyOMUNUHCAVPAETQ-YQYDADCPSA-N
XLogP4.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine with MolForge

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Related Compounds

3-(2-ethyl-5-methylphenyl)propan-1-amine
CID 117277653
3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine
CID 82264952
3-(3-methylphenyl)propan-1-amine
CID 12666388
3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine
CID 117304320
3-(2-benzyl-4-methylphenyl)propan-1-amine
CID 141412375
2-(2-ethyl-4-methylphenyl)-1,3-dioxolane
CID 123214481
1,2-diethyl-4-methylbenzene;methane
CID 174446118
4-(3,4-diethylphenyl)butan-1-amine
CID 115483378
3-(4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117327500
2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol
CID 115318694
butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene
CID 143534247
7-(3-aminopropyl)-3,5-dimethyl-1,3-dihydroindol-2-one
CID 82190537

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine?
The IUPAC name of 3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine (CID 135278126) is 3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine.
What is the SMILES notation for 3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine?
The canonical SMILES for 3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine is CCc1cc(C)ccc1[C@H]1C(C)=CC(CCCN)=CC1C.
What is the InChIKey of 3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine?
The InChIKey is OMUNUHCAVPAETQ-YQYDADCPSA-N. The full InChI is InChI=1S/C20H29N/c1-5-18-11-14(2)8-9-19(18)20-15(3)12-17(7-6-10-21)13-16(20)4/h8-9,11-13,15,20H,5-7,10,21H2,1-4H3/t15?,20-/m1/s1.
What are the key properties of 3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine?
3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine has a molecular weight of 283.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-(2-ethyl-4-methylphenyl)-3,5-dimethylcyclohexa-1,5-dien-1-yl]propan-1-amine is sourced from PubChem (CID 135278126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).