(2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile

C16H25N — CID 130177789

IUPAC(2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile
SMILESCC(C)C1C(C)CC=C2C[C@@H](C#N)CC[C@@]21C
InChIInChI=1S/C16H25N/c1-11(2)15-12(3)5-6-14-9-13(10-17)7-8-16(14,15)4/h6,11-13,15H,5,7-9H2,1-4H3/t12?,13-,15?,16-/m0/s1
InChIKeyCKQHMPZFAZVYDP-FQSHHYAASA-N
MW231.38 g/mol
LogP4.55
Rot. Bonds1

About (2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile

(2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile (PubChem CID 130177789) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name(2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile
PubChem CID130177789
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile
SMILESCC(C)C1C(C)CC=C2C[C@@H](C#N)CC[C@@]21C
InChIInChI=1S/C16H25N/c1-11(2)15-12(3)5-6-14-9-13(10-17)7-8-16(14,15)4/h6,11-13,15H,5,7-9H2,1-4H3/t12?,13-,15?,16-/m0/s1
InChIKeyCKQHMPZFAZVYDP-FQSHHYAASA-N
XLogP4.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol
CID 118894081
(2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59842318
17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 166979629
(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
CID 118313906
methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
CID 130177790
ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
CID 130177852
4-propan-2-ylcyclohexane-1-carbonitrile
CID 160915372
4a,6-dimethyl-5-propyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-amine
CID 123734212
(3S,10R,13S,16R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 70907795
N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 118900112
(3S,10R,13R,17R)-3,10,13-trimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59891595
(8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 87570102

Frequently Asked Questions

What is the IUPAC name of (2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of (2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile (CID 130177789) is (2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for (2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for (2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile is CC(C)C1C(C)CC=C2C[C@@H](C#N)CC[C@@]21C.
What is the InChIKey of (2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile?
The InChIKey is CKQHMPZFAZVYDP-FQSHHYAASA-N. The full InChI is InChI=1S/C16H25N/c1-11(2)15-12(3)5-6-14-9-13(10-17)7-8-16(14,15)4/h6,11-13,15H,5,7-9H2,1-4H3/t12?,13-,15?,16-/m0/s1.
What are the key properties of (2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile?
(2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile has a molecular weight of 231.38 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 130177789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).