N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine

C18H28N2O — CID 62128617

IUPACN-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(N2CCOC3CCCC32)ccc1CNC(C)C
InChIInChI=1S/C18H28N2O/c1-13(2)19-12-15-7-8-16(11-14(15)3)20-9-10-21-18-6-4-5-17(18)20/h7-8,11,13,17-19H,4-6,9-10,12H2,1-3H3
InChIKeyXFIZVVZVAVLUIL-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.25
Rot. Bonds4

About N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine

N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine (PubChem CID 62128617) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine
PubChem CID62128617
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(N2CCOC3CCCC32)ccc1CNC(C)C
InChIInChI=1S/C18H28N2O/c1-13(2)19-12-15-7-8-16(11-14(15)3)20-9-10-21-18-6-4-5-17(18)20/h7-8,11,13,17-19H,4-6,9-10,12H2,1-3H3
InChIKeyXFIZVVZVAVLUIL-UHFFFAOYSA-N
XLogP3.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 65319981
1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine
CID 63816721
N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]methyl]propan-2-amine
CID 62289409
N-[[4-(2-ethylmorpholin-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62135020
4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 114060503
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 62134031
[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-chlorophenyl]methanamine
CID 55153180
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 116635458
1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine
CID 82751076
N-[[4-(4-ethylpiperidin-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62134046
N-[[2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]propan-2-amine
CID 66370743
3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
CID 63602571

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine (CID 62128617) is N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine is Cc1cc(N2CCOC3CCCC32)ccc1CNC(C)C.
What is the InChIKey of N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine?
The InChIKey is XFIZVVZVAVLUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13(2)19-12-15-7-8-16(11-14(15)3)20-9-10-21-18-6-4-5-17(18)20/h7-8,11,13,17-19H,4-6,9-10,12H2,1-3H3.
What are the key properties of N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine?
N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine has a molecular weight of 288.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 62128617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).