(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol

C20H37NO — CID 130433403

IUPAC(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol
SMILESCC1=CC=C([C@@H](C)CC(CNCC(C)C)CC(C)(C)O)CC1
InChIInChI=1S/C20H37NO/c1-15(2)13-21-14-18(12-20(5,6)22)11-17(4)19-9-7-16(3)8-10-19/h7,9,15,17-18,21-22H,8,10-14H2,1-6H3/t17-,18?/m0/s1
InChIKeyJJGDNKQPCSPSBF-ZENAZSQFSA-N
MW307.52 g/mol
LogP4.70
Rot. Bonds9

About (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol

(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol (PubChem CID 130433403) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol.

Molecular Properties

Compound Name(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol
PubChem CID130433403
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol
SMILESCC1=CC=C([C@@H](C)CC(CNCC(C)C)CC(C)(C)O)CC1
InChIInChI=1S/C20H37NO/c1-15(2)13-21-14-18(12-20(5,6)22)11-17(4)19-9-7-16(3)8-10-19/h7,9,15,17-18,21-22H,8,10-14H2,1-6H3/t17-,18?/m0/s1
InChIKeyJJGDNKQPCSPSBF-ZENAZSQFSA-N
XLogP4.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol?
The IUPAC name of (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol (CID 130433403) is (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol.
What is the SMILES notation for (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol?
The canonical SMILES for (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol is CC1=CC=C([C@@H](C)CC(CNCC(C)C)CC(C)(C)O)CC1.
What is the InChIKey of (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol?
The InChIKey is JJGDNKQPCSPSBF-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H37NO/c1-15(2)13-21-14-18(12-20(5,6)22)11-17(4)19-9-7-16(3)8-10-19/h7,9,15,17-18,21-22H,8,10-14H2,1-6H3/t17-,18?/m0/s1.
What are the key properties of (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol?
(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol has a molecular weight of 307.52 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol is sourced from PubChem (CID 130433403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).