(3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine

C16H21N — CID 97356467

IUPAC(3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine
SMILESc1cc2c3c(c1)C[C@H](NCC1CC1)C[C@@H]3CC2
InChIInChI=1S/C16H21N/c1-2-12-6-7-14-9-15(17-10-11-4-5-11)8-13(3-1)16(12)14/h1-3,11,14-15,17H,4-10H2/t14-,15-/m0/s1
InChIKeyMVHPZMFHBAZRLZ-GJZGRUSLSA-N
MW227.35 g/mol
LogP3.03
Rot. Bonds3

About (3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine

(3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine (PubChem CID 97356467) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine.

Molecular Properties

Compound Name(3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine
PubChem CID97356467
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine
SMILESc1cc2c3c(c1)C[C@H](NCC1CC1)C[C@@H]3CC2
InChIInChI=1S/C16H21N/c1-2-12-6-7-14-9-15(17-10-11-4-5-11)8-13(3-1)16(12)14/h1-3,11,14-15,17H,4-10H2/t14-,15-/m0/s1
InChIKeyMVHPZMFHBAZRLZ-GJZGRUSLSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(cyclobutylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43775224
4-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]cyclohexan-1-ol
CID 106127210
7-(cyclopropylmethylamino)-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde
CID 142633255
N-(cyclopropylmethyl)-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 18331788
N-(cyclopropylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-amine
CID 115306943
N-[(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 107849959
7-[(cyclopropylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 105470440
2-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethanol
CID 19832183
N-(cyclopentylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 43370878
N-(cyclohexylmethyl)-3-phenylcyclobutan-1-amine
CID 43632316
N-(cyclohexylmethyl)-3-(2-fluorophenyl)cyclobutan-1-amine
CID 43635354
N-[(4-ethylcyclohexyl)methyl]-3-(3-fluorophenyl)cyclobutan-1-amine
CID 63451775

Frequently Asked Questions

What is the IUPAC name of (3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine?
The IUPAC name of (3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine (CID 97356467) is (3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine.
What is the SMILES notation for (3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine?
The canonical SMILES for (3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine is c1cc2c3c(c1)C[C@H](NCC1CC1)C[C@@H]3CC2.
What is the InChIKey of (3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine?
The InChIKey is MVHPZMFHBAZRLZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21N/c1-2-12-6-7-14-9-15(17-10-11-4-5-11)8-13(3-1)16(12)14/h1-3,11,14-15,17H,4-10H2/t14-,15-/m0/s1.
What are the key properties of (3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine?
(3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine has a molecular weight of 227.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R)-N-(cyclopropylmethyl)-1,2,3,3a,4,5-hexahydroacenaphthylen-4-amine is sourced from PubChem (CID 97356467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).