(1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen

C12H19NO — CID 143343498

IUPAC(1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen
SMILESC=C(CC1C=CC2=C1CC[C@@H]2N)OC.[H][H]
InChIInChI=1S/C12H17NO.H2/c1-8(14-2)7-9-3-4-11-10(9)5-6-12(11)13;/h3-4,9,12H,1,5-7,13H2,2H3;1H/t9?,12-;/m0./s1
InChIKeyLXLAGFGVEVFJNG-RLOOEAFISA-N
MW193.29 g/mol
LogP2.39
Rot. Bonds3

About (1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen

(1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen (PubChem CID 143343498) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen.

Molecular Properties

Compound Name(1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen
PubChem CID143343498
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen
SMILESC=C(CC1C=CC2=C1CC[C@@H]2N)OC.[H][H]
InChIInChI=1S/C12H17NO.H2/c1-8(14-2)7-9-3-4-11-10(9)5-6-12(11)13;/h3-4,9,12H,1,5-7,13H2,2H3;1H/t9?,12-;/m0./s1
InChIKeyLXLAGFGVEVFJNG-RLOOEAFISA-N
XLogP2.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-3-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine
CID 91088098
(3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine
CID 142052797
3-(3-Methoxy-3-methylbutyl)cyclopent-2-en-1-amine
CID 103037571
3-(4-Methoxybutan-2-yl)cyclopent-2-en-1-amine
CID 116499770
3-(2-Methoxycyclopentyl)cyclopent-2-en-1-amine
CID 130587116
3-[2-(Oxolan-3-yl)ethyl]cyclopent-2-en-1-amine
CID 131038008
(1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine
CID 143343499

Frequently Asked Questions

What is the IUPAC name of (1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen?
The IUPAC name of (1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen (CID 143343498) is (1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen.
What is the SMILES notation for (1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen?
The canonical SMILES for (1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen is C=C(CC1C=CC2=C1CC[C@@H]2N)OC.[H][H].
What is the InChIKey of (1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen?
The InChIKey is LXLAGFGVEVFJNG-RLOOEAFISA-N. The full InChI is InChI=1S/C12H17NO.H2/c1-8(14-2)7-9-3-4-11-10(9)5-6-12(11)13;/h3-4,9,12H,1,5-7,13H2,2H3;1H/t9?,12-;/m0./s1.
What are the key properties of (1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen?
(1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen has a molecular weight of 193.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(2-methoxyprop-2-enyl)-1,2,3,4-tetrahydropentalen-1-amine;molecular hydrogen is sourced from PubChem (CID 143343498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).