(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

C19H29NO — CID 177144134

IUPAC(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(CN)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1
InChIInChI=1S/C19H29NO/c1-12(2)14-6-8-19(3)9-7-15-16(18(14)19)5-4-13(11-20)10-17(15)21/h4-5,12,15,17,21H,6-11,20H2,1-3H3/t15-,17+,19-/m1/s1
InChIKeyTVRQAYXPSUAJDZ-HHXXYDBFSA-N
MW287.45 g/mol
LogP3.73
Rot. Bonds2

About (3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (PubChem CID 177144134) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.

Molecular Properties

Compound Name(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
PubChem CID177144134
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(CN)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1
InChIInChI=1S/C19H29NO/c1-12(2)14-6-8-19(3)9-7-15-16(18(14)19)5-4-13(11-20)10-17(15)21/h4-5,12,15,17,21H,6-11,20H2,1-3H3/t15-,17+,19-/m1/s1
InChIKeyTVRQAYXPSUAJDZ-HHXXYDBFSA-N
XLogP3.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol with MolForge

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Related Compounds

3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144144
8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144168
(3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144198
(3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144216
8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144250
N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]methanesulfinamide
CID 177144258
8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144320
9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol
CID 90467670
[1-(Aminomethyl)-4-ethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
CID 103277856
[1-(Aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
CID 103277864
[1-(Aminomethyl)-4-propylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
CID 103277868
[1-(Aminomethyl)-4-methylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
CID 103277870

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The IUPAC name of (3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (CID 177144134) is (3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.
What is the SMILES notation for (3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The canonical SMILES for (3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is CC(C)C1=C2C3=CC=C(CN)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1.
What is the InChIKey of (3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The InChIKey is TVRQAYXPSUAJDZ-HHXXYDBFSA-N. The full InChI is InChI=1S/C19H29NO/c1-12(2)14-6-8-19(3)9-7-15-16(18(14)19)5-4-13(11-20)10-17(15)21/h4-5,12,15,17,21H,6-11,20H2,1-3H3/t15-,17+,19-/m1/s1.
What are the key properties of (3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol has a molecular weight of 287.45 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is sourced from PubChem (CID 177144134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).