N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate

C46H86N2O2 — CID 173448155

IUPACN,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate
SMILESCCN(CC)CCCCCCCCCCCCCCc1ccccc1.CN(C)CCCCCCCCCCCCCCc1ccccc1.O.O
InChIInChI=1S/C24H43N.C22H39N.2H2O/c1-3-25(4-2)23-19-14-12-10-8-6-5-7-9-11-13-16-20-24-21-17-15-18-22-24;1-23(2)21-17-12-10-8-6-4-3-5-7-9-11-14-18-22-19-15-13-16-20-22;;/h15,17-18,21-22H,3-14,16,19-20,23H2,1-2H3;13,15-16,19-20H,3-12,14,17-18,21H2,1-2H3;2*1H2
InChIKeyNDJYDLZQTQYEPU-UHFFFAOYSA-N
MW699.21 g/mol
LogP12.07
Rot. Bonds32

About N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate

N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate (PubChem CID 173448155) has the molecular formula C46H86N2O2 and a molecular weight of 699.21 g/mol. Its IUPAC name is N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate.

Molecular Properties

Compound NameN,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate
PubChem CID173448155
Molecular FormulaC46H86N2O2
Molecular Weight699.21 g/mol
Exact Mass698.67
IUPAC NameN,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate
SMILESCCN(CC)CCCCCCCCCCCCCCc1ccccc1.CN(C)CCCCCCCCCCCCCCc1ccccc1.O.O
InChIInChI=1S/C24H43N.C22H39N.2H2O/c1-3-25(4-2)23-19-14-12-10-8-6-5-7-9-11-13-16-20-24-21-17-15-18-22-24;1-23(2)21-17-12-10-8-6-4-3-5-7-9-11-14-18-22-19-15-13-16-20-22;;/h15,17-18,21-22H,3-14,16,19-20,23H2,1-2H3;13,15-16,19-20H,3-12,14,17-18,21H2,1-2H3;2*1H2
InChIKeyNDJYDLZQTQYEPU-UHFFFAOYSA-N
XLogP12.07
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.21
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-12-phenyldodecan-1-amine;hydrate
CID 173447962
N,N-diethyl-17-phenylheptadecan-1-amine;hydrochloride
CID 173450606
N,N-diethyl-12-phenyldodecan-1-amine;hydrochloride
CID 173450518
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
N'-ethyl-N,N-dimethyl-N'-(3-phenylpropyl)ethane-1,2-diamine
CID 2059221
15-phenyl-N,N-dipropylpentadecan-1-amine;hydrate
CID 173447970
azane;N,N-diethyl-3-phenylpropan-1-amine;hydroiodide
CID 175520694
6-phenyl-N,N-bis(6-phenylhexyl)hexan-1-amine
CID 21451220
N,N-dihexyl-12-phenyldodecan-1-amine
CID 158185325

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate?
The IUPAC name of N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate (CID 173448155) is N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate.
What is the SMILES notation for N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate?
The canonical SMILES for N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate is CCN(CC)CCCCCCCCCCCCCCc1ccccc1.CN(C)CCCCCCCCCCCCCCc1ccccc1.O.O.
What is the InChIKey of N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate?
The InChIKey is NDJYDLZQTQYEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N.C22H39N.2H2O/c1-3-25(4-2)23-19-14-12-10-8-6-5-7-9-11-13-16-20-24-21-17-15-18-22-24;1-23(2)21-17-12-10-8-6-4-3-5-7-9-11-14-18-22-19-15-13-16-20-22;;/h15,17-18,21-22H,3-14,16,19-20,23H2,1-2H3;13,15-16,19-20H,3-12,14,17-18,21H2,1-2H3;2*1H2.
What are the key properties of N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate?
N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate has a molecular weight of 699.21 g/mol, XLogP of 12.07, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate is sourced from PubChem (CID 173448155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).