N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine

C17H29NO2 — CID 62585001

IUPACN-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCCOCCCc1ccccc1
InChIInChI=1S/C17H29NO2/c1-16(2)20-14-7-11-18-12-15-19-13-6-10-17-8-4-3-5-9-17/h3-5,8-9,16,18H,6-7,10-15H2,1-2H3
InChIKeyQKNMBAVRLLDKLQ-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.04
Rot. Bonds12

About N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine

N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 62585001) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine
PubChem CID62585001
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCCOCCCc1ccccc1
InChIInChI=1S/C17H29NO2/c1-16(2)20-14-7-11-18-12-15-19-13-6-10-17-8-4-3-5-9-17/h3-5,8-9,16,18H,6-7,10-15H2,1-2H3
InChIKeyQKNMBAVRLLDKLQ-UHFFFAOYSA-N
XLogP3.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17207061
3-(3-phenylpropoxy)-N-propylpropan-1-amine
CID 62485607
12-(3-propan-2-yloxypropoxy)dodecylbenzene
CID 170688779
N-(2-phenoxyethyl)-3-propan-2-yloxypropan-1-amine
CID 60691183
6-propan-2-yloxyhexylbenzene
CID 57124523
N-[2-(3-phenylpropoxy)ethyl]prop-2-yn-1-amine
CID 62584620
N-[2-(2-methoxyethoxy)ethyl]-4-phenylbutan-1-amine
CID 114333296
N-[2-[(3-bromophenyl)methoxy]ethyl]-3-propan-2-yloxypropan-1-amine
CID 82825503
N-(3-benzhydryloxypropyl)-3-phenylpropan-1-amine
CID 86174020
3-propan-2-yloxy-N-(2-undecoxyethyl)propan-1-amine
CID 22091458
N-[2-[(3-methoxyphenyl)methoxy]ethyl]-3-propan-2-yloxypropan-1-amine
CID 62565553
N-(3-methoxypropyl)-3-phenylpropan-1-amine
CID 28674385

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine (CID 62585001) is N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNCCOCCCc1ccccc1.
What is the InChIKey of N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is QKNMBAVRLLDKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-16(2)20-14-7-11-18-12-15-19-13-6-10-17-8-4-3-5-9-17/h3-5,8-9,16,18H,6-7,10-15H2,1-2H3.
What are the key properties of N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine?
N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 3.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 62585001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).