N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine

C16H26N2O — CID 65041406

IUPACN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine
SMILESCCC(CC)(CC)NCC1CNc2ccccc2O1
InChIInChI=1S/C16H26N2O/c1-4-16(5-2,6-3)18-12-13-11-17-14-9-7-8-10-15(14)19-13/h7-10,13,17-18H,4-6,11-12H2,1-3H3
InChIKeySHKMPESTRZGAKL-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.42
Rot. Bonds6

About N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine

N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine (PubChem CID 65041406) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine
PubChem CID65041406
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC NameN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine
SMILESCCC(CC)(CC)NCC1CNc2ccccc2O1
InChIInChI=1S/C16H26N2O/c1-4-16(5-2,6-3)18-12-13-11-17-14-9-7-8-10-15(14)19-13/h7-10,13,17-18H,4-6,11-12H2,1-3H3
InChIKeySHKMPESTRZGAKL-UHFFFAOYSA-N
XLogP3.42
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylpentan-3-amine
CID 66365713
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102913570
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 61151159
1,1-dicyclopropyl-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)methanamine
CID 61480688
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine
CID 115520148
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(oxan-2-yl)methanamine
CID 55013332
2-[(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 82228863
2-hexyl-3,4-dihydro-2H-1,4-benzoxazine
CID 86212480
2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 43199391
2-(cyclopentyloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 117051051
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-N-ethylbutan-1-amine
CID 43199652
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63241013

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine (CID 65041406) is N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine is CCC(CC)(CC)NCC1CNc2ccccc2O1.
What is the InChIKey of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine?
The InChIKey is SHKMPESTRZGAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-4-16(5-2,6-3)18-12-13-11-17-14-9-7-8-10-15(14)19-13/h7-10,13,17-18H,4-6,11-12H2,1-3H3.
What are the key properties of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine?
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine has a molecular weight of 262.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine is sourced from PubChem (CID 65041406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).