ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate

C12H26N2O2 — CID 115889515

IUPACethyl N-[2-(heptan-3-ylamino)ethyl]carbamate
SMILESCCCCC(CC)NCCNC(=O)OCC
InChIInChI=1S/C12H26N2O2/c1-4-7-8-11(5-2)13-9-10-14-12(15)16-6-3/h11,13H,4-10H2,1-3H3,(H,14,15)
InChIKeyOGOOXKZLIYTACC-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.29
Rot. Bonds9

About ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate

ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate (PubChem CID 115889515) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(heptan-3-ylamino)ethyl]carbamate
PubChem CID115889515
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Nameethyl N-[2-(heptan-3-ylamino)ethyl]carbamate
SMILESCCCCC(CC)NCCNC(=O)OCC
InChIInChI=1S/C12H26N2O2/c1-4-7-8-11(5-2)13-9-10-14-12(15)16-6-3/h11,13H,4-10H2,1-3H3,(H,14,15)
InChIKeyOGOOXKZLIYTACC-UHFFFAOYSA-N
XLogP2.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(heptan-3-ylamino)propanamide
CID 63944906
ethyl N-[2-(butylcarbamoylamino)ethyl]carbamate
CID 108888216
2-[2-(heptan-3-ylamino)ethoxy]acetamide
CID 106235405
ethyl N-[2-(methylamino)ethyl]carbamate
CID 20763174
ethyl N-propylcarbamate
CID 12199
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
N-[2-(octan-4-ylamino)ethyl]acetamide
CID 102673471
N'-heptan-3-ylethane-1,2-diamine
CID 63945337
N-pentylheptan-3-amine
CID 63944300
ethyl N-(4,4-dihydroxybutyl)carbamate
CID 87555159
ethyl 3-[[(3S)-6-acetamidohexan-3-yl]amino]propanoate
CID 125469320
N-[2-(hexan-3-ylamino)ethyl]-2-methylpropanamide
CID 115905349

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate?
The IUPAC name of ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate (CID 115889515) is ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate?
The canonical SMILES for ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate is CCCCC(CC)NCCNC(=O)OCC.
What is the InChIKey of ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate?
The InChIKey is OGOOXKZLIYTACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-4-7-8-11(5-2)13-9-10-14-12(15)16-6-3/h11,13H,4-10H2,1-3H3,(H,14,15).
What are the key properties of ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate?
ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate has a molecular weight of 230.35 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(heptan-3-ylamino)ethyl]carbamate is sourced from PubChem (CID 115889515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).