butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene

C41H69N — CID 143534247

IUPACbutane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene
SMILESCC.CCCC.CCCC.CCc1ccc(C)cc1CC1CCCC1.Cc1ccccc1.NCCCc1ccccc1
InChIInChI=1S/C15H22.C9H13N.C7H8.2C4H10.C2H6/c1-3-14-9-8-12(2)10-15(14)11-13-6-4-5-7-13;10-8-4-7-9-5-2-1-3-6-9;1-7-5-3-2-4-6-7;2*1-3-4-2;1-2/h8-10,13H,3-7,11H2,1-2H3;1-3,5-6H,4,7-8,10H2;2-6H,1H3;2*3-4H2,1-2H3;1-2H3
InChIKeyKUPFQLRWOSSZOG-UHFFFAOYSA-N
MW576.01 g/mol
LogP12.50
Rot. Bonds8

About butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene

butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene (PubChem CID 143534247) has the molecular formula C41H69N and a molecular weight of 576.01 g/mol. Its IUPAC name is butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene.

Molecular Properties

Compound Namebutane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene
PubChem CID143534247
Molecular FormulaC41H69N
Molecular Weight576.01 g/mol
Exact Mass575.54
IUPAC Namebutane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene
SMILESCC.CCCC.CCCC.CCc1ccc(C)cc1CC1CCCC1.Cc1ccccc1.NCCCc1ccccc1
InChIInChI=1S/C15H22.C9H13N.C7H8.2C4H10.C2H6/c1-3-14-9-8-12(2)10-15(14)11-13-6-4-5-7-13;10-8-4-7-9-5-2-1-3-6-9;1-7-5-3-2-4-6-7;2*1-3-4-2;1-2/h8-10,13H,3-7,11H2,1-2H3;1-3,5-6H,4,7-8,10H2;2-6H,1H3;2*3-4H2,1-2H3;1-2H3
InChIKeyKUPFQLRWOSSZOG-UHFFFAOYSA-N
XLogP12.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.01
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-ethyl-5-methylphenyl)propan-1-amine
CID 117277653
butane;cyclopentylmethylbenzene
CID 143522605
3-(2-benzyl-4-methylphenyl)propan-1-amine
CID 141412375
1-(cyclononylmethyl)-6-methylcyclodeca-1,3,5,7,9-pentaene
CID 91363627
3-phenylpropan-1-amine;propane
CID 70273467
ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate
CID 159101265
3-(3-methylphenyl)propan-1-amine
CID 12666388
2-(cycloheptylmethyl)-5-methylaniline
CID 105471815
benzene;3-phenylpropan-1-amine
CID 174865683
1-(3-cyclopentylpropyl)-4-methylbenzene
CID 149264652
ethane;4-(3-methylphenyl)butan-1-amine
CID 142116258
4-methyl-2-(3-phenylpropyl)aniline
CID 67787992

Frequently Asked Questions

What is the IUPAC name of butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene?
The IUPAC name of butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene (CID 143534247) is butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene.
What is the SMILES notation for butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene?
The canonical SMILES for butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene is CC.CCCC.CCCC.CCc1ccc(C)cc1CC1CCCC1.Cc1ccccc1.NCCCc1ccccc1.
What is the InChIKey of butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene?
The InChIKey is KUPFQLRWOSSZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22.C9H13N.C7H8.2C4H10.C2H6/c1-3-14-9-8-12(2)10-15(14)11-13-6-4-5-7-13;10-8-4-7-9-5-2-1-3-6-9;1-7-5-3-2-4-6-7;2*1-3-4-2;1-2/h8-10,13H,3-7,11H2,1-2H3;1-3,5-6H,4,7-8,10H2;2-6H,1H3;2*3-4H2,1-2H3;1-2H3.
What are the key properties of butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene?
butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene has a molecular weight of 576.01 g/mol, XLogP of 12.50, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-(cyclopentylmethyl)-1-ethyl-4-methylbenzene;ethane;3-phenylpropan-1-amine;toluene is sourced from PubChem (CID 143534247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).