N-heptan-2-yl-3-propoxyaniline

C16H27NO — CID 43693607

IUPACN-heptan-2-yl-3-propoxyaniline
SMILESCCCCCC(C)Nc1cccc(OCCC)c1
InChIInChI=1S/C16H27NO/c1-4-6-7-9-14(3)17-15-10-8-11-16(13-15)18-12-5-2/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3
InChIKeyJNUUHAJAMOGTGY-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.86
Rot. Bonds9

About N-heptan-2-yl-3-propoxyaniline

N-heptan-2-yl-3-propoxyaniline (PubChem CID 43693607) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-heptan-2-yl-3-propoxyaniline.

Molecular Properties

Compound NameN-heptan-2-yl-3-propoxyaniline
PubChem CID43693607
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-heptan-2-yl-3-propoxyaniline
SMILESCCCCCC(C)Nc1cccc(OCCC)c1
InChIInChI=1S/C16H27NO/c1-4-6-7-9-14(3)17-15-10-8-11-16(13-15)18-12-5-2/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3
InChIKeyJNUUHAJAMOGTGY-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(heptan-2-ylamino)phenoxy]butanenitrile
CID 60942616
3-(2-methylpropoxy)-N-nonan-2-ylaniline
CID 63449490
2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43721190
3-octoxy-N-propan-2-ylaniline
CID 139718157
3-butan-2-yloxy-N-nonan-2-ylaniline
CID 63477987
3-ethoxy-N-[(2R)-pentan-2-yl]aniline
CID 93363089
3-ethoxy-N-undecan-6-ylaniline
CID 63453491
N-hexan-2-yl-4-propoxyaniline
CID 21311820
3-(heptan-2-ylamino)phenol
CID 43207062
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
3-(octan-2-ylamino)phenol
CID 43130083

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-3-propoxyaniline?
The IUPAC name of N-heptan-2-yl-3-propoxyaniline (CID 43693607) is N-heptan-2-yl-3-propoxyaniline.
What is the SMILES notation for N-heptan-2-yl-3-propoxyaniline?
The canonical SMILES for N-heptan-2-yl-3-propoxyaniline is CCCCCC(C)Nc1cccc(OCCC)c1.
What is the InChIKey of N-heptan-2-yl-3-propoxyaniline?
The InChIKey is JNUUHAJAMOGTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-6-7-9-14(3)17-15-10-8-11-16(13-15)18-12-5-2/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3.
What are the key properties of N-heptan-2-yl-3-propoxyaniline?
N-heptan-2-yl-3-propoxyaniline has a molecular weight of 249.40 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-3-propoxyaniline is sourced from PubChem (CID 43693607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).