(3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine

C14H22N2O2 — CID 146592606

IUPAC(3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
SMILESCCCCCO[C@H]1CNc2cc(N)ccc2OC1
InChIInChI=1S/C14H22N2O2/c1-2-3-4-7-17-12-9-16-13-8-11(15)5-6-14(13)18-10-12/h5-6,8,12,16H,2-4,7,9-10,15H2,1H3/t12-/m0/s1
InChIKeyWLZKVDYSIKDCPB-LBPRGKRZSA-N
MW250.34 g/mol
LogP2.65
Rot. Bonds5

About (3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine

(3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine (PubChem CID 146592606) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine.

Molecular Properties

Compound Name(3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
PubChem CID146592606
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
SMILESCCCCCO[C@H]1CNc2cc(N)ccc2OC1
InChIInChI=1S/C14H22N2O2/c1-2-3-4-7-17-12-9-16-13-8-11(15)5-6-14(13)18-10-12/h5-6,8,12,16H,2-4,7,9-10,15H2,1H3/t12-/m0/s1
InChIKeyWLZKVDYSIKDCPB-LBPRGKRZSA-N
XLogP2.65
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-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

3-(6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propan-1-ol
CID 84621114
5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
2-[[(3S)-3-butoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide;2-[[(3R)-3-butoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3R)-3-ethoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3R)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3R)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-propoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3R)-3-propoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(trideuteriomethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane
CID 158029788
8-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
CID 59020663
3-methoxy-3,4-dihydro-2H-chromen-6-amine
CID 105438039
3-hexadecoxy-4-methylaniline
CID 57081496
heptoxycyclopropane
CID 54099544
3-iodo-4-octoxyaniline
CID 66093383
3-hexoxy-4-iodoaniline
CID 139793985
4-bromo-3-heptoxyaniline
CID 103008551
4-dodecoxy-3-fluoroaniline
CID 63404209
3-chloro-4-nonoxyaniline
CID 43129005

Frequently Asked Questions

What is the IUPAC name of (3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
The IUPAC name of (3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine (CID 146592606) is (3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine.
What is the SMILES notation for (3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
The canonical SMILES for (3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine is CCCCCO[C@H]1CNc2cc(N)ccc2OC1.
What is the InChIKey of (3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
The InChIKey is WLZKVDYSIKDCPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-3-4-7-17-12-9-16-13-8-11(15)5-6-14(13)18-10-12/h5-6,8,12,16H,2-4,7,9-10,15H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
(3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine has a molecular weight of 250.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine is sourced from PubChem (CID 146592606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).